Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %chk=D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.11307 -0.67684 -1.4401 H 2.11905 -1.27631 -2.3291 H 2.04727 0.38824 -1.56057 C 2.18747 -1.25281 -0.1787 C 2.18436 -0.53524 1.01021 H 2.25171 -2.32472 -0.11862 H 2.24386 -1.02842 1.96045 H 2.12209 0.53684 1.01091 C 0.03617 -0.21311 1.22515 H 0.04043 0.32379 2.15329 H 0.07419 -1.28529 1.27225 C -0.01645 0.44992 0.00612 C -0.02489 -0.18407 -1.22935 H -0.05307 1.52473 0.01975 H -0.06647 0.37463 -2.1436 H 0.0101 -1.25481 -1.30362 Add virtual bond connecting atoms C9 and C5 Dist= 4.12D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.21D+00. Add virtual bond connecting atoms H11 and C5 Dist= 4.26D+00. Add virtual bond connecting atoms H11 and H7 Dist= 4.33D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2041 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.1828 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2548 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.227 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.1035 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 74.3096 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 93.3161 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 99.3674 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 85.9691 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 92.0183 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 106.1255 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 98.9298 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 91.2214 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 84.8901 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 107.8958 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 77.8926 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 86.2587 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 100.4421 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 94.1622 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 74.8627 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -73.6555 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 106.3445 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 173.2125 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -63.7963 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 53.5911 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -71.2966 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 51.6946 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 169.082 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 50.1135 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 173.1047 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -69.5079 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 81.808 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) 106.4191 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) -98.192 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,11) -73.5809 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,10) 178.9528 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) -58.9886 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,10) 56.6695 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 178.7281 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,7) 22.7045 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,7) -70.8852 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,7) 109.1148 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 78.7613 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -101.2388 calculate D2E/DX2 analytically ! ! D33 D(8,9,12,13) 103.7465 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,14) -76.2535 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) -78.5257 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) 101.4743 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113068 -0.676836 -1.440101 2 1 0 2.119052 -1.276311 -2.329099 3 1 0 2.047270 0.388235 -1.560571 4 6 0 2.187473 -1.252806 -0.178696 5 6 0 2.184360 -0.535236 1.010213 6 1 0 2.251709 -2.324724 -0.118620 7 1 0 2.243856 -1.028424 1.960449 8 1 0 2.122087 0.536837 1.010907 9 6 0 0.036172 -0.213112 1.225154 10 1 0 0.040427 0.323794 2.153290 11 1 0 0.074185 -1.285286 1.272254 12 6 0 -0.016453 0.449923 0.006123 13 6 0 -0.024891 -0.184072 -1.229352 14 1 0 -0.053071 1.524733 0.019751 15 1 0 -0.066471 0.374633 -2.143597 16 1 0 0.010103 -1.254809 -1.303623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388676 2.151620 2.149943 0.000000 5 C 2.455437 3.421178 2.735055 1.388675 0.000000 6 H 2.116853 2.450099 3.079150 1.075520 2.116853 7 H 3.421178 4.298517 3.800415 2.151620 1.072251 8 H 2.735055 3.800415 2.576854 2.149943 1.073881 9 C 3.410589 4.254584 3.488036 2.771254 2.182814 10 H 4.267266 5.193537 4.221888 3.540287 2.577015 11 H 3.447336 4.141413 3.836487 2.563649 2.254790 12 C 2.809985 3.604654 2.591774 2.791189 2.611956 13 C 2.204110 2.645547 2.175107 2.672195 3.165400 14 H 3.416172 4.252183 2.863647 3.574093 3.198529 15 H 2.520097 2.745275 2.192717 3.404359 3.980028 16 H 2.185210 2.345150 2.629766 2.450797 3.255614 6 7 8 9 10 6 H 0.000000 7 H 2.450099 0.000000 8 H 3.079150 1.834803 0.000000 9 C 3.342639 2.465616 2.226964 0.000000 10 H 4.131100 2.592447 2.384059 1.072251 0.000000 11 H 2.785062 2.290647 2.753605 1.073881 1.834803 12 C 3.585915 3.333751 2.364424 1.388676 2.151620 13 C 3.316478 4.004370 3.185590 2.455437 3.421178 14 H 4.488816 3.944717 2.586434 2.116853 2.450099 15 H 4.094022 4.914202 3.842785 3.421178 4.298517 16 H 2.752045 3.961701 3.609367 2.735055 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735055 1.388675 0.000000 14 H 3.079150 1.075520 2.116853 0.000000 15 H 3.800415 2.151620 1.072251 2.450099 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641952 0.424096 -0.242319 2 1 0 -2.403899 0.976340 0.271671 3 1 0 -1.280053 0.824546 -1.170699 4 6 0 -1.139696 -0.764710 0.270417 5 6 0 -0.154843 -1.527159 -0.343713 6 1 0 -1.539610 -1.118020 1.204218 7 1 0 0.199451 -2.439550 0.094170 8 1 0 0.280591 -1.223195 -1.277106 9 6 0 1.610871 -0.430932 0.323531 10 1 0 2.366498 -1.035702 -0.137994 11 1 0 1.221525 -0.759517 1.268868 12 6 0 1.150678 0.734109 -0.275902 13 6 0 0.176230 1.561006 0.267341 14 1 0 1.576824 1.014319 -1.222804 15 1 0 -0.145003 2.451408 -0.236361 16 1 0 -0.284057 1.330919 1.209900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924083 3.8333167 2.3894412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0386087328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568987719 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-02 7.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 6.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 2.71D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17664 -11.17329 -11.16859 -11.16480 -11.15866 Alpha occ. eigenvalues -- -11.15799 -1.09808 -1.03168 -0.95532 -0.87307 Alpha occ. eigenvalues -- -0.76942 -0.74891 -0.65914 -0.64203 -0.61484 Alpha occ. eigenvalues -- -0.58424 -0.54109 -0.52298 -0.51145 -0.50098 Alpha occ. eigenvalues -- -0.46243 -0.30904 -0.27209 Alpha virt. eigenvalues -- 0.13008 0.17939 0.27241 0.28262 0.29158 Alpha virt. eigenvalues -- 0.29657 0.32571 0.35712 0.36764 0.37295 Alpha virt. eigenvalues -- 0.38786 0.39346 0.41588 0.53053 0.55153 Alpha virt. eigenvalues -- 0.58488 0.59370 0.86870 0.89970 0.92796 Alpha virt. eigenvalues -- 0.93466 0.98748 1.01280 1.02044 1.05970 Alpha virt. eigenvalues -- 1.06454 1.07548 1.13078 1.17021 1.19298 Alpha virt. eigenvalues -- 1.21824 1.28734 1.30840 1.32109 1.34253 Alpha virt. eigenvalues -- 1.36774 1.37300 1.41225 1.42040 1.43131 Alpha virt. eigenvalues -- 1.48728 1.56117 1.63745 1.65039 1.72530 Alpha virt. eigenvalues -- 1.74116 1.84384 2.04610 2.20414 2.25885 Alpha virt. eigenvalues -- 2.62260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359652 0.391936 0.402192 0.447598 -0.092306 -0.038739 2 H 0.391936 0.457476 -0.020353 -0.046938 0.002290 -0.001244 3 H 0.402192 -0.020353 0.445202 -0.049249 0.001870 0.001775 4 C 0.447598 -0.046938 -0.049249 5.309689 0.439038 0.404700 5 C -0.092306 0.002290 0.001870 0.439038 5.384197 -0.038552 6 H -0.038739 -0.001244 0.001775 0.404700 -0.038552 0.452767 7 H 0.002339 -0.000043 -0.000003 -0.046686 0.392052 -0.001254 8 H 0.001665 0.000005 0.001294 -0.049964 0.404385 0.001809 9 C -0.009395 0.000023 0.000273 -0.036157 0.050569 0.000116 10 H 0.000032 0.000000 0.000000 0.000930 -0.004415 -0.000006 11 H 0.000324 0.000001 0.000025 -0.006483 -0.018243 0.000523 12 C -0.032902 0.000858 -0.006795 -0.046781 -0.057987 0.000197 13 C 0.031918 -0.003191 -0.019352 -0.049945 -0.019450 0.000366 14 H 0.000259 -0.000006 0.000385 0.000227 0.000153 0.000002 15 H -0.006120 -0.000104 -0.001802 0.001158 0.000177 -0.000012 16 H -0.020515 -0.000929 0.001072 -0.010760 0.000635 0.000367 7 8 9 10 11 12 1 C 0.002339 0.001665 -0.009395 0.000032 0.000324 -0.032902 2 H -0.000043 0.000005 0.000023 0.000000 0.000001 0.000858 3 H -0.000003 0.001294 0.000273 0.000000 0.000025 -0.006795 4 C -0.046686 -0.049964 -0.036157 0.000930 -0.006483 -0.046781 5 C 0.392052 0.404385 0.050569 -0.004415 -0.018243 -0.057987 6 H -0.001254 0.001809 0.000116 -0.000006 0.000523 0.000197 7 H 0.456737 -0.019989 -0.006660 -0.000315 -0.001277 0.001164 8 H -0.019989 0.453117 -0.022683 -0.000591 0.001565 -0.012557 9 C -0.006660 -0.022683 5.362253 0.391178 0.399803 0.433617 10 H -0.000315 -0.000591 0.391178 0.454939 -0.020130 -0.047080 11 H -0.001277 0.001565 0.399803 -0.020130 0.445233 -0.048958 12 C 0.001164 -0.012557 0.433617 -0.047080 -0.048958 5.319398 13 C 0.000187 0.000675 -0.092654 0.002316 0.001667 0.453848 14 H -0.000013 0.000550 -0.039637 -0.001215 0.001790 0.404596 15 H 0.000000 -0.000005 0.002335 -0.000044 -0.000001 -0.047228 16 H -0.000007 0.000058 0.001770 0.000002 0.001293 -0.050123 13 14 15 16 1 C 0.031918 0.000259 -0.006120 -0.020515 2 H -0.003191 -0.000006 -0.000104 -0.000929 3 H -0.019352 0.000385 -0.001802 0.001072 4 C -0.049945 0.000227 0.001158 -0.010760 5 C -0.019450 0.000153 0.000177 0.000635 6 H 0.000366 0.000002 -0.000012 0.000367 7 H 0.000187 -0.000013 0.000000 -0.000007 8 H 0.000675 0.000550 -0.000005 0.000058 9 C -0.092654 -0.039637 0.002335 0.001770 10 H 0.002316 -0.001215 -0.000044 0.000002 11 H 0.001667 0.001790 -0.000001 0.001293 12 C 0.453848 0.404596 -0.047228 -0.050123 13 C 5.381693 -0.037830 0.393604 0.404902 14 H -0.037830 0.452660 -0.001290 0.001792 15 H 0.393604 -0.001290 0.460768 -0.020273 16 H 0.404902 0.001792 -0.020273 0.450207 Mulliken charges: 1 1 C -0.437937 2 H 0.220220 3 H 0.243467 4 C -0.260375 5 C -0.444412 6 H 0.217186 7 H 0.223768 8 H 0.240666 9 C -0.434752 10 H 0.224399 11 H 0.242868 12 C -0.263269 13 C -0.448754 14 H 0.217578 15 H 0.218836 16 H 0.240509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025750 4 C -0.043189 5 C 0.020023 9 C 0.032516 12 C -0.045690 13 C 0.010590 APT charges: 1 1 C -0.835280 2 H 0.550708 3 H 0.317065 4 C -0.528634 5 C -0.824646 6 H 0.497315 7 H 0.513184 8 H 0.310013 9 C -0.821177 10 H 0.543947 11 H 0.319187 12 C -0.523113 13 C -0.842888 14 H 0.494375 15 H 0.514356 16 H 0.315589 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032493 4 C -0.031319 5 C -0.001450 9 C 0.041957 12 C -0.028738 13 C -0.012943 Electronic spatial extent (au): = 580.5082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0579 Y= -0.0952 Z= 0.0109 Tot= 0.1120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2498 YY= -38.9834 ZZ= -38.0586 XY= -5.0572 XZ= -3.5615 YZ= -2.7994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8192 YY= 0.4472 ZZ= 1.3720 XY= -5.0572 XZ= -3.5615 YZ= -2.7994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2984 YYY= -0.6668 ZZZ= 0.1035 XYY= -0.1530 XXY= -0.2542 XXZ= 0.3106 XZZ= 0.0924 YZZ= 0.1339 YYZ= -0.1342 XYZ= -0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4334 YYYY= -324.9018 ZZZZ= -89.0308 XXXY= -23.2756 XXXZ= -19.3228 YYYX= -18.9284 YYYZ= -14.3814 ZZZX= -7.1702 ZZZY= -5.8060 XXYY= -121.0191 XXZZ= -79.2244 YYZZ= -70.7336 XXYZ= -3.3366 YYXZ= -5.5384 ZZXY= -2.3278 N-N= 2.300386087328D+02 E-N=-9.981979580641D+02 KE= 2.311762551074D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.859 -4.820 72.304 -1.819 -2.149 43.742 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022854617 0.008043987 0.026450833 2 1 0.001721184 0.000244809 0.000021628 3 1 0.027830920 -0.004051150 -0.002185548 4 6 0.045873329 0.007019962 -0.005024893 5 6 -0.030802180 0.003630497 -0.006391664 6 1 -0.001682705 -0.000703632 0.000020638 7 1 0.010638630 0.000834792 -0.000455481 8 1 0.028325921 -0.004455648 0.001307364 9 6 0.035060594 -0.007710870 -0.020437146 10 1 -0.004516014 -0.000353601 0.000057610 11 1 -0.024909159 0.003610778 0.002087763 12 6 -0.049298867 -0.007080153 -0.010508141 13 6 0.019323531 -0.004410487 0.015021722 14 1 0.001618569 0.000708583 0.000249046 15 1 -0.008024653 -0.000516578 0.000621547 16 1 -0.028304484 0.005188711 -0.000835278 ------------------------------------------------------------------- Cartesian Forces: Max 0.049298867 RMS 0.016253001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028715603 RMS 0.007547541 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05434 0.00670 0.00781 0.01152 0.01372 Eigenvalues --- 0.01459 0.01901 0.02207 0.02444 0.02604 Eigenvalues --- 0.02799 0.03571 0.03855 0.04706 0.05107 Eigenvalues --- 0.05501 0.06076 0.06197 0.07142 0.07274 Eigenvalues --- 0.07596 0.08973 0.10623 0.12285 0.14389 Eigenvalues --- 0.14941 0.15129 0.17112 0.32317 0.32682 Eigenvalues --- 0.36555 0.37594 0.38861 0.39036 0.39839 Eigenvalues --- 0.39869 0.40269 0.40388 0.40430 0.44213 Eigenvalues --- 0.49043 0.53695 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 D16 1 -0.49992 0.40691 -0.16615 -0.16425 -0.15896 A5 A20 D21 D3 A25 1 0.15623 -0.15555 0.15341 0.15037 0.14789 RFO step: Lambda0=5.899630610D-04 Lambda=-4.27882585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04812878 RMS(Int)= 0.00259410 Iteration 2 RMS(Cart)= 0.00196012 RMS(Int)= 0.00154838 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00154838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00154838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00015 0.00000 0.00021 0.00021 2.02647 R2 2.02934 -0.00548 0.00000 -0.00423 -0.00423 2.02511 R3 2.62422 -0.01602 0.00000 -0.01662 -0.01691 2.60731 R4 4.16516 0.02872 0.00000 -0.00394 -0.00405 4.16111 R5 2.62422 -0.01636 0.00000 -0.01955 -0.01929 2.60493 R6 2.03244 0.00060 0.00000 0.00029 0.00029 2.03273 R7 2.02626 -0.00314 0.00000 -0.00230 -0.00243 2.02383 R8 2.02934 -0.00921 0.00000 -0.01129 -0.01071 2.01863 R9 4.12492 0.00090 0.00000 -0.02436 -0.02360 4.10132 R10 4.26094 0.00625 0.00000 0.06479 0.06478 4.32572 R11 4.32870 0.00820 0.00000 0.09659 0.09631 4.42500 R12 4.20835 0.01401 0.00000 0.13110 0.13043 4.33879 R13 2.02626 -0.00015 0.00000 0.00070 0.00070 2.02696 R14 2.02934 -0.00730 0.00000 -0.01144 -0.01119 2.01815 R15 2.62422 -0.00829 0.00000 -0.01527 -0.01496 2.60926 R16 2.62422 -0.01891 0.00000 -0.01813 -0.01835 2.60586 R17 2.03244 0.00066 0.00000 0.00055 0.00055 2.03299 R18 2.02626 -0.00049 0.00000 0.00010 0.00010 2.02636 R19 2.02934 -0.00604 0.00000 -0.00437 -0.00437 2.02497 A1 2.05085 -0.00155 0.00000 -0.00328 -0.00578 2.04507 A2 2.11873 -0.00340 0.00000 -0.00825 -0.00968 2.10905 A3 1.78204 -0.00416 0.00000 -0.02360 -0.02370 1.75835 A4 2.11361 0.00495 0.00000 0.01153 0.00296 2.11657 A5 1.29695 0.01680 0.00000 0.13571 0.13545 1.43239 A6 1.62867 0.00509 0.00000 0.03672 0.03700 1.66568 A7 2.16910 -0.00465 0.00000 -0.01495 -0.01649 2.15261 A8 2.05704 0.00226 0.00000 0.00632 0.00599 2.06304 A9 2.05704 0.00240 0.00000 0.00863 0.00834 2.06538 A10 2.11873 -0.00092 0.00000 -0.00243 -0.00362 2.11511 A11 2.11361 0.00018 0.00000 0.00113 -0.00106 2.11254 A12 1.73429 -0.00040 0.00000 -0.00517 -0.00532 1.72896 A13 1.50044 0.00210 0.00000 0.00621 0.00666 1.50711 A14 2.05085 0.00074 0.00000 0.00130 -0.00114 2.04971 A15 1.60602 0.00248 0.00000 0.02631 0.02667 1.63269 A16 1.85224 0.00573 0.00000 0.07284 0.07279 1.92503 A17 1.72665 -0.00314 0.00000 -0.00491 -0.00520 1.72146 A18 1.59211 0.00953 0.00000 0.05195 0.05186 1.64397 A19 1.48161 -0.00177 0.00000 -0.00683 -0.00599 1.47563 A20 1.88314 0.00058 0.00000 0.03519 0.03410 1.91724 A21 1.35948 0.01073 0.00000 0.06248 0.06217 1.42165 A22 2.05085 -0.00341 0.00000 -0.01190 -0.01359 2.03725 A23 2.11873 -0.00139 0.00000 -0.00328 -0.00452 2.11421 A24 2.11361 0.00480 0.00000 0.01518 0.01304 2.12664 A25 1.50550 -0.00045 0.00000 -0.03112 -0.03059 1.47490 A26 2.16910 -0.00155 0.00000 -0.00739 -0.00866 2.16044 A27 2.05704 0.00049 0.00000 0.00077 0.00055 2.05759 A28 2.05704 0.00106 0.00000 0.00662 0.00634 2.06338 A29 1.75305 -0.00929 0.00000 -0.01862 -0.01874 1.73430 A30 1.64344 0.00974 0.00000 0.04267 0.04292 1.68636 A31 1.30660 0.01691 0.00000 0.12973 0.12983 1.43643 A32 2.11873 -0.00274 0.00000 -0.00917 -0.01077 2.10796 A33 2.11361 0.00220 0.00000 0.00371 0.00014 2.11375 A34 2.05085 0.00054 0.00000 0.00546 -0.00242 2.04843 D1 -3.14159 -0.00014 0.00000 0.00496 0.00492 -3.13667 D2 0.00000 -0.00613 0.00000 -0.06701 -0.06691 -0.06691 D3 0.00000 0.01964 0.00000 0.17914 0.17893 0.17893 D4 3.14159 0.01365 0.00000 0.10716 0.10710 -3.03449 D5 -1.28553 -0.00260 0.00000 -0.00126 -0.00180 -1.28733 D6 1.85606 -0.00860 0.00000 -0.07323 -0.07363 1.78244 D7 3.02313 0.00283 0.00000 0.02204 0.02180 3.04493 D8 -1.11346 0.00068 0.00000 0.02008 0.01792 -1.09554 D9 0.93534 -0.00235 0.00000 0.00680 0.00812 0.94346 D10 -1.24436 0.00382 0.00000 0.03762 0.03572 -1.20864 D11 0.90224 0.00167 0.00000 0.03565 0.03184 0.93408 D12 2.95104 -0.00136 0.00000 0.02237 0.02204 2.97308 D13 0.87465 0.00576 0.00000 0.02480 0.02643 0.90107 D14 3.02125 0.00360 0.00000 0.02284 0.02254 3.04379 D15 -1.21314 0.00057 0.00000 0.00956 0.01274 -1.20040 D16 3.14159 -0.00099 0.00000 -0.01772 -0.01757 3.12402 D17 0.00000 -0.01276 0.00000 -0.13602 -0.13634 -0.13634 D18 1.42782 -0.00347 0.00000 -0.04533 -0.04519 1.38263 D19 1.85736 -0.00474 0.00000 -0.04673 -0.04682 1.81054 D20 0.00000 0.00500 0.00000 0.05426 0.05434 0.05434 D21 -3.14159 -0.00677 0.00000 -0.06405 -0.06442 3.07717 D22 -1.71377 0.00252 0.00000 0.02665 0.02673 -1.68705 D23 -1.28423 0.00125 0.00000 0.02525 0.02509 -1.25914 D24 3.12332 0.00055 0.00000 0.01126 0.01109 3.13440 D25 -1.02954 0.00064 0.00000 0.01763 0.01668 -1.01286 D26 0.98907 0.00101 0.00000 0.00878 0.00971 0.99878 D27 3.11939 0.00110 0.00000 0.01516 0.01531 3.13470 D28 0.39627 -0.00443 0.00000 -0.02698 -0.02724 0.36903 D29 -1.23718 -0.00143 0.00000 -0.03374 -0.03330 -1.27048 D30 1.90441 0.01017 0.00000 0.07304 0.07368 1.97810 D31 1.37464 0.00064 0.00000 -0.02694 -0.02638 1.34827 D32 -1.76695 0.00595 0.00000 0.03834 0.03870 -1.72825 D33 1.81072 -0.00293 0.00000 -0.03603 -0.03607 1.77465 D34 -1.33087 0.00238 0.00000 0.02925 0.02901 -1.30187 D35 -3.14159 0.00270 0.00000 -0.00067 -0.00061 3.14098 D36 0.00000 0.00801 0.00000 0.06461 0.06447 0.06447 D37 0.00000 -0.00936 0.00000 -0.11162 -0.11226 -0.11226 D38 3.14159 -0.00405 0.00000 -0.04634 -0.04718 3.09441 D39 -1.37053 0.00518 0.00000 0.03741 0.03701 -1.33352 D40 3.14159 0.00036 0.00000 0.00083 0.00080 -3.14079 D41 0.00000 0.01974 0.00000 0.17864 0.17822 0.17822 D42 1.77106 -0.00013 0.00000 -0.02786 -0.02827 1.74279 D43 0.00000 -0.00495 0.00000 -0.06445 -0.06448 -0.06448 D44 -3.14159 0.01443 0.00000 0.11336 0.11294 -3.02865 Item Value Threshold Converged? Maximum Force 0.028716 0.000450 NO RMS Force 0.007548 0.000300 NO Maximum Displacement 0.250211 0.001800 NO RMS Displacement 0.047856 0.001200 NO Predicted change in Energy=-2.471300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106073 -0.648525 -1.404877 2 1 0 2.120011 -1.237577 -2.300861 3 1 0 2.165274 0.415511 -1.517742 4 6 0 2.213122 -1.244271 -0.165008 5 6 0 2.195476 -0.538180 1.018757 6 1 0 2.247630 -2.318379 -0.118376 7 1 0 2.265143 -1.037684 1.963534 8 1 0 2.220330 0.529734 1.023541 9 6 0 0.056093 -0.217697 1.193776 10 1 0 0.049722 0.324625 2.119174 11 1 0 0.044785 -1.283443 1.261572 12 6 0 -0.047445 0.436417 -0.017800 13 6 0 -0.044378 -0.205257 -1.238367 14 1 0 -0.073747 1.511865 -0.008469 15 1 0 -0.126911 0.351417 -2.151132 16 1 0 -0.122303 -1.272018 -1.303239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072364 0.000000 3 H 1.071642 1.829761 0.000000 4 C 1.379728 2.137892 2.141741 0.000000 5 C 2.427791 3.393334 2.710030 1.378468 0.000000 6 H 2.112708 2.438782 3.072322 1.075673 2.113031 7 H 3.394546 4.271544 3.773729 2.139176 1.070964 8 H 2.701585 3.766311 2.544444 2.135367 1.068214 9 C 3.337818 4.184782 3.493125 2.748258 2.170323 10 H 4.194584 5.124772 4.208441 3.515569 2.561174 11 H 3.429575 4.123057 3.886837 2.595833 2.289071 12 C 2.781856 3.565458 2.673273 2.820735 2.656122 13 C 2.201966 2.622815 2.312135 2.707020 3.197247 14 H 3.371773 4.198460 2.914294 3.584768 3.226027 15 H 2.557929 2.756081 2.378950 3.459287 4.029027 16 H 2.316190 2.454467 2.850750 2.598182 3.361887 6 7 8 9 10 6 H 0.000000 7 H 2.444348 0.000000 8 H 3.068626 1.828222 0.000000 9 C 3.307180 2.478873 2.295987 0.000000 10 H 4.101573 2.605418 2.440086 1.072621 0.000000 11 H 2.797834 2.341610 2.842053 1.067960 1.822468 12 C 3.586974 3.383301 2.497178 1.380761 2.142101 13 C 3.312547 4.034724 3.284104 2.434249 3.400398 14 H 4.480138 3.982387 2.700447 2.110365 2.439600 15 H 4.110761 4.958024 3.952200 3.397910 4.274041 16 H 2.848747 4.052977 3.761402 2.716340 3.780446 11 12 13 14 15 11 H 0.000000 12 C 2.145512 0.000000 13 C 2.723992 1.378963 0.000000 14 H 3.072589 1.075810 2.112349 0.000000 15 H 3.787981 2.136503 1.072305 2.437308 0.000000 16 H 2.570274 2.139324 1.071568 3.070634 1.831525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479027 0.749302 -0.247672 2 1 0 -2.094690 1.469733 0.254227 3 1 0 -1.154620 0.989617 -1.240358 4 6 0 -1.287260 -0.509608 0.283383 5 6 0 -0.502950 -1.472625 -0.314639 6 1 0 -1.719953 -0.727544 1.243776 7 1 0 -0.365034 -2.434173 0.136324 8 1 0 -0.100029 -1.325392 -1.292933 9 6 0 1.450050 -0.753999 0.301532 10 1 0 2.053281 -1.511165 -0.160341 11 1 0 1.067000 -0.972156 1.274270 12 6 0 1.290174 0.486633 -0.283082 13 6 0 0.527957 1.498493 0.261623 14 1 0 1.739893 0.650701 -1.246515 15 1 0 0.436429 2.444549 -0.234803 16 1 0 0.144063 1.426651 1.259482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740022 3.8445998 2.3950241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1452309250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993852 0.006466 -0.005096 0.110410 Ang= 12.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724518. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593643569 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022487210 0.007028270 0.012561025 2 1 0.001587915 0.000850301 -0.000722623 3 1 0.016870700 -0.003074547 -0.001475686 4 6 0.034354280 0.000998592 -0.003894683 5 6 -0.026572878 0.003318021 -0.000262395 6 1 -0.002209118 -0.000303971 0.000164165 7 1 0.008668885 0.000570501 0.000930725 8 1 0.020319103 -0.000357225 0.001287966 9 6 0.030097538 -0.003844772 -0.010277880 10 1 -0.003774006 -0.000155051 0.000162252 11 1 -0.020475878 -0.000571757 0.000859753 12 6 -0.037182773 -0.001511488 -0.002919147 13 6 0.020622783 -0.005674255 0.004645420 14 1 0.001988327 0.000303663 -0.000109763 15 1 -0.004830752 -0.001065100 -0.000283815 16 1 -0.016976915 0.003488818 -0.000665313 ------------------------------------------------------------------- Cartesian Forces: Max 0.037182773 RMS 0.012149434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012808998 RMS 0.004188809 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05388 0.00689 0.00961 0.01221 0.01382 Eigenvalues --- 0.01493 0.01895 0.02194 0.02433 0.02597 Eigenvalues --- 0.02788 0.03562 0.03850 0.04719 0.05098 Eigenvalues --- 0.05491 0.06072 0.06195 0.07116 0.07256 Eigenvalues --- 0.07575 0.08942 0.10386 0.12204 0.14324 Eigenvalues --- 0.14885 0.15083 0.17048 0.32298 0.32652 Eigenvalues --- 0.36543 0.37568 0.38855 0.39035 0.39837 Eigenvalues --- 0.39868 0.40268 0.40387 0.40431 0.44160 Eigenvalues --- 0.49038 0.53765 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 D16 1 -0.49356 0.41224 -0.17181 -0.16954 -0.15997 D21 A20 A5 A25 D3 1 0.15693 -0.15679 0.15350 0.14862 0.14325 RFO step: Lambda0=1.696991859D-04 Lambda=-2.55864300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.03763036 RMS(Int)= 0.00219341 Iteration 2 RMS(Cart)= 0.00161155 RMS(Int)= 0.00140101 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00140101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02647 0.00016 0.00000 0.00079 0.00079 2.02727 R2 2.02511 -0.00197 0.00000 -0.00010 -0.00010 2.02501 R3 2.60731 -0.00474 0.00000 -0.00050 -0.00071 2.60660 R4 4.16111 0.01182 0.00000 -0.06923 -0.06929 4.09182 R5 2.60493 -0.00439 0.00000 -0.00287 -0.00246 2.60247 R6 2.03273 0.00024 0.00000 -0.00041 -0.00041 2.03232 R7 2.02383 -0.00095 0.00000 0.00039 0.00032 2.02414 R8 2.01863 -0.00304 0.00000 -0.00053 0.00031 2.01894 R9 4.10132 -0.00127 0.00000 -0.06465 -0.06433 4.03698 R10 4.32572 0.00431 0.00000 0.06589 0.06620 4.39191 R11 4.42500 0.00637 0.00000 0.11440 0.11419 4.53919 R12 4.33879 0.00940 0.00000 0.11426 0.11344 4.45223 R13 2.02696 0.00008 0.00000 0.00070 0.00070 2.02766 R14 2.01815 -0.00228 0.00000 -0.00201 -0.00170 2.01645 R15 2.60926 -0.00194 0.00000 -0.00404 -0.00381 2.60545 R16 2.60586 -0.00559 0.00000 -0.00001 -0.00040 2.60546 R17 2.03299 0.00025 0.00000 -0.00038 -0.00038 2.03261 R18 2.02636 0.00006 0.00000 0.00096 0.00096 2.02732 R19 2.02497 -0.00220 0.00000 -0.00018 -0.00018 2.02479 A1 2.04507 -0.00125 0.00000 -0.00791 -0.01045 2.03461 A2 2.10905 -0.00166 0.00000 -0.00613 -0.00731 2.10174 A3 1.75835 -0.00203 0.00000 -0.01519 -0.01534 1.74301 A4 2.11657 0.00112 0.00000 -0.00891 -0.01576 2.10081 A5 1.43239 0.01004 0.00000 0.11501 0.11567 1.54807 A6 1.66568 0.00287 0.00000 0.03577 0.03612 1.70179 A7 2.15261 -0.00232 0.00000 -0.01541 -0.01718 2.13543 A8 2.06304 0.00110 0.00000 0.00543 0.00476 2.06780 A9 2.06538 0.00093 0.00000 0.00494 0.00441 2.06979 A10 2.11511 -0.00068 0.00000 -0.00610 -0.00802 2.10709 A11 2.11254 -0.00012 0.00000 -0.00534 -0.00875 2.10379 A12 1.72896 -0.00006 0.00000 0.00345 0.00348 1.73245 A13 1.50711 0.00115 0.00000 0.00791 0.00881 1.51592 A14 2.04971 -0.00013 0.00000 -0.00295 -0.00666 2.04304 A15 1.63269 0.00204 0.00000 0.03150 0.03169 1.66439 A16 1.92503 0.00515 0.00000 0.08637 0.08616 2.01119 A17 1.72146 -0.00126 0.00000 0.00183 0.00144 1.72290 A18 1.64397 0.00556 0.00000 0.04592 0.04607 1.69005 A19 1.47563 -0.00080 0.00000 0.00121 0.00203 1.47765 A20 1.91724 0.00169 0.00000 0.05702 0.05624 1.97348 A21 1.42165 0.00627 0.00000 0.05272 0.05284 1.47449 A22 2.03725 -0.00187 0.00000 -0.00693 -0.00950 2.02775 A23 2.11421 -0.00076 0.00000 -0.00404 -0.00581 2.10840 A24 2.12664 0.00180 0.00000 -0.00137 -0.00459 2.12205 A25 1.47490 -0.00157 0.00000 -0.05538 -0.05483 1.42008 A26 2.16044 -0.00100 0.00000 -0.01309 -0.01495 2.14549 A27 2.05759 0.00022 0.00000 0.00280 0.00250 2.06009 A28 2.06338 0.00055 0.00000 0.00606 0.00565 2.06903 A29 1.73430 -0.00395 0.00000 -0.00174 -0.00153 1.73277 A30 1.68636 0.00503 0.00000 0.03239 0.03231 1.71867 A31 1.43643 0.00987 0.00000 0.11004 0.11026 1.54669 A32 2.10796 -0.00144 0.00000 -0.00765 -0.00906 2.09890 A33 2.11375 0.00071 0.00000 -0.00840 -0.01235 2.10140 A34 2.04843 -0.00109 0.00000 -0.00797 -0.01357 2.03486 D1 -3.13667 0.00032 0.00000 0.01014 0.01018 -3.12649 D2 -0.06691 -0.00440 0.00000 -0.07327 -0.07304 -0.13995 D3 0.17893 0.01281 0.00000 0.16932 0.16833 0.34726 D4 -3.03449 0.00809 0.00000 0.08591 0.08510 -2.94939 D5 -1.28733 -0.00069 0.00000 0.01351 0.01314 -1.27419 D6 1.78244 -0.00541 0.00000 -0.06990 -0.07008 1.71235 D7 3.04493 0.00169 0.00000 0.02238 0.02216 3.06709 D8 -1.09554 0.00059 0.00000 0.02276 0.02133 -1.07421 D9 0.94346 -0.00037 0.00000 0.01849 0.01884 0.96230 D10 -1.20864 0.00197 0.00000 0.03168 0.03037 -1.17826 D11 0.93408 0.00087 0.00000 0.03206 0.02954 0.96363 D12 2.97308 -0.00009 0.00000 0.02779 0.02706 3.00014 D13 0.90107 0.00308 0.00000 0.02209 0.02322 0.92430 D14 3.04379 0.00198 0.00000 0.02247 0.02239 3.06618 D15 -1.20040 0.00102 0.00000 0.01819 0.01991 -1.18049 D16 3.12402 -0.00058 0.00000 -0.01263 -0.01265 3.11136 D17 -0.13634 -0.00996 0.00000 -0.15890 -0.15896 -0.29529 D18 1.38263 -0.00282 0.00000 -0.05099 -0.05066 1.33197 D19 1.81054 -0.00318 0.00000 -0.05303 -0.05334 1.75720 D20 0.05434 0.00413 0.00000 0.07087 0.07065 0.12499 D21 3.07717 -0.00524 0.00000 -0.07540 -0.07565 3.00152 D22 -1.68705 0.00190 0.00000 0.03251 0.03265 -1.65440 D23 -1.25914 0.00154 0.00000 0.03047 0.02997 -1.22917 D24 3.13440 0.00048 0.00000 0.00682 0.00662 3.14102 D25 -1.01286 0.00073 0.00000 0.01340 0.01210 -1.00077 D26 0.99878 0.00072 0.00000 0.00530 0.00660 1.00538 D27 3.13470 0.00097 0.00000 0.01188 0.01207 -3.13641 D28 0.36903 -0.00252 0.00000 -0.01687 -0.01709 0.35194 D29 -1.27048 -0.00172 0.00000 -0.04575 -0.04531 -1.31579 D30 1.97810 0.00702 0.00000 0.08414 0.08430 2.06239 D31 1.34827 -0.00067 0.00000 -0.03686 -0.03621 1.31205 D32 -1.72825 0.00358 0.00000 0.04078 0.04125 -1.68700 D33 1.77465 -0.00211 0.00000 -0.04310 -0.04369 1.73096 D34 -1.30187 0.00215 0.00000 0.03454 0.03377 -1.26810 D35 3.14098 0.00120 0.00000 -0.00635 -0.00639 3.13460 D36 0.06447 0.00546 0.00000 0.07129 0.07107 0.13554 D37 -0.11226 -0.00797 0.00000 -0.14208 -0.14213 -0.25439 D38 3.09441 -0.00371 0.00000 -0.06444 -0.06467 3.02974 D39 -1.33352 0.00347 0.00000 0.04057 0.04030 -1.29322 D40 -3.14079 0.00044 0.00000 0.00506 0.00529 -3.13550 D41 0.17822 0.01280 0.00000 0.16775 0.16696 0.34518 D42 1.74279 -0.00082 0.00000 -0.03743 -0.03765 1.70514 D43 -0.06448 -0.00384 0.00000 -0.07294 -0.07266 -0.13714 D44 -3.02865 0.00852 0.00000 0.08976 0.08901 -2.93964 Item Value Threshold Converged? Maximum Force 0.012809 0.000450 NO RMS Force 0.004189 0.000300 NO Maximum Displacement 0.171378 0.001800 NO RMS Displacement 0.037391 0.001200 NO Predicted change in Energy=-1.513823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083862 -0.620538 -1.382070 2 1 0 2.107384 -1.198527 -2.285531 3 1 0 2.246910 0.433747 -1.483067 4 6 0 2.231977 -1.234756 -0.155933 5 6 0 2.190782 -0.534173 1.029001 6 1 0 2.239277 -2.309534 -0.118368 7 1 0 2.281314 -1.041345 1.968097 8 1 0 2.310762 0.527420 1.036441 9 6 0 0.081960 -0.224166 1.172010 10 1 0 0.060008 0.320480 2.096235 11 1 0 0.002494 -1.285475 1.248964 12 6 0 -0.070458 0.425814 -0.034320 13 6 0 -0.041463 -0.228928 -1.247343 14 1 0 -0.083766 1.501336 -0.030932 15 1 0 -0.159174 0.320572 -2.161194 16 1 0 -0.212993 -1.285390 -1.297506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072784 0.000000 3 H 1.071589 1.824208 0.000000 4 C 1.379352 2.133547 2.131997 0.000000 5 C 2.414986 3.381486 2.692676 1.377165 0.000000 6 H 2.115136 2.438919 3.063993 1.075459 2.114407 7 H 3.382260 4.260083 3.753347 2.133389 1.071130 8 H 2.686724 3.749100 2.522057 2.129138 1.068377 9 C 3.269258 4.123871 3.488451 2.721635 2.136279 10 H 4.132809 5.069418 4.196042 3.494062 2.531722 11 H 3.420026 4.114702 3.931554 2.635698 2.324101 12 C 2.748160 3.528375 2.732970 2.841389 2.676833 13 C 2.165299 2.575946 2.394025 2.715032 3.202786 14 H 3.320623 4.144106 2.946267 3.586710 3.231149 15 H 2.554199 2.731374 2.502380 3.486792 4.053422 16 H 2.392639 2.523467 3.006823 2.698820 3.428571 6 7 8 9 10 6 H 0.000000 7 H 2.442009 0.000000 8 H 3.063821 1.824794 0.000000 9 C 3.266168 2.477639 2.356017 0.000000 10 H 4.070707 2.608675 2.496374 1.072992 0.000000 11 H 2.814514 2.402035 2.942763 1.067059 1.816664 12 C 3.581071 3.419511 2.612865 1.378744 2.137142 13 C 3.287139 4.048996 3.364624 2.422504 3.389935 14 H 4.463956 4.006862 2.796706 2.109950 2.437197 15 H 4.104042 4.986165 4.045768 3.386020 4.263067 16 H 2.907381 4.116465 3.886248 2.704016 3.764415 11 12 13 14 15 11 H 0.000000 12 C 2.140245 0.000000 13 C 2.711047 1.378751 0.000000 14 H 3.067881 1.075610 2.115481 0.000000 15 H 3.772891 2.131324 1.072814 2.436782 0.000000 16 H 2.555571 2.131707 1.071471 3.063780 1.824272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283649 0.990710 -0.251377 2 1 0 -1.754227 1.822215 0.236498 3 1 0 -1.029221 1.122080 -1.284000 4 6 0 -1.365097 -0.274833 0.291192 5 6 0 -0.761823 -1.366875 -0.291979 6 1 0 -1.793582 -0.385930 1.271329 7 1 0 -0.818697 -2.333286 0.166426 8 1 0 -0.440245 -1.330101 -1.310147 9 6 0 1.260576 -0.991139 0.284573 10 1 0 1.721403 -1.845413 -0.172776 11 1 0 0.923670 -1.119224 1.288915 12 6 0 1.364950 0.258627 -0.288249 13 6 0 0.784068 1.383878 0.257039 14 1 0 1.808923 0.331461 -1.265245 15 1 0 0.888028 2.335037 -0.228160 16 1 0 0.499795 1.400949 1.289971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5749986 3.8789450 2.4134300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4555825306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995810 0.003858 -0.004131 0.091269 Ang= 10.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.608378817 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017476850 0.004637226 0.006282350 2 1 0.001523855 0.000817481 -0.000922853 3 1 0.008458520 -0.001910440 -0.001680693 4 6 0.023386333 -0.000947606 -0.002599353 5 6 -0.019110802 0.002439927 0.000331801 6 1 -0.002299521 -0.000202636 0.000236500 7 1 0.006433720 0.000539320 0.001409903 8 1 0.012633793 0.000089499 0.001507785 9 6 0.022688016 -0.001696759 -0.005314269 10 1 -0.002950363 -0.000070831 0.000317680 11 1 -0.014996962 -0.001368131 0.000607392 12 6 -0.025807104 0.000425669 0.000168245 13 6 0.016814378 -0.004058769 0.001559763 14 1 0.002020047 0.000188031 -0.000377320 15 1 -0.002667863 -0.000878503 -0.000633737 16 1 -0.008649196 0.001996521 -0.000893195 ------------------------------------------------------------------- Cartesian Forces: Max 0.025807104 RMS 0.008449484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007246342 RMS 0.002318605 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05351 0.00692 0.01043 0.01310 0.01393 Eigenvalues --- 0.01568 0.01913 0.02178 0.02412 0.02595 Eigenvalues --- 0.02758 0.03533 0.03825 0.04779 0.05076 Eigenvalues --- 0.05469 0.06068 0.06191 0.07052 0.07212 Eigenvalues --- 0.07506 0.08879 0.10325 0.12056 0.14232 Eigenvalues --- 0.14707 0.14920 0.16895 0.32236 0.32529 Eigenvalues --- 0.36493 0.37455 0.38840 0.39034 0.39836 Eigenvalues --- 0.39867 0.40268 0.40385 0.40434 0.44040 Eigenvalues --- 0.49021 0.53883 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 D16 1 -0.49133 0.41678 -0.17344 -0.17264 -0.15926 D21 A20 A5 A25 A31 1 0.15726 -0.15692 0.15387 0.14783 0.14220 RFO step: Lambda0=3.811365557D-05 Lambda=-1.36853289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.02925558 RMS(Int)= 0.00185793 Iteration 2 RMS(Cart)= 0.00132853 RMS(Int)= 0.00122764 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00122764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00037 0.00000 0.00228 0.00228 2.02955 R2 2.02501 -0.00043 0.00000 0.00134 0.00134 2.02635 R3 2.60660 -0.00027 0.00000 0.00877 0.00870 2.61530 R4 4.09182 0.00292 0.00000 -0.10899 -0.10910 3.98272 R5 2.60247 0.00007 0.00000 0.00350 0.00374 2.60620 R6 2.03232 0.00020 0.00000 -0.00030 -0.00030 2.03203 R7 2.02414 0.00016 0.00000 0.00272 0.00268 2.02683 R8 2.01894 -0.00066 0.00000 0.00347 0.00407 2.02301 R9 4.03698 -0.00168 0.00000 -0.07676 -0.07670 3.96028 R10 4.39191 0.00285 0.00000 0.07400 0.07432 4.46623 R11 4.53919 0.00458 0.00000 0.13281 0.13269 4.67188 R12 4.45223 0.00525 0.00000 0.08451 0.08398 4.53620 R13 2.02766 0.00030 0.00000 0.00135 0.00135 2.02901 R14 2.01645 -0.00010 0.00000 0.00339 0.00368 2.02013 R15 2.60545 0.00052 0.00000 0.00087 0.00095 2.60640 R16 2.60546 -0.00052 0.00000 0.00913 0.00890 2.61437 R17 2.03261 0.00016 0.00000 -0.00060 -0.00060 2.03201 R18 2.02732 0.00038 0.00000 0.00232 0.00232 2.02965 R19 2.02479 -0.00054 0.00000 0.00138 0.00138 2.02617 A1 2.03461 -0.00116 0.00000 -0.01849 -0.02057 2.01404 A2 2.10174 -0.00091 0.00000 -0.01044 -0.01144 2.09031 A3 1.74301 -0.00060 0.00000 -0.00300 -0.00310 1.73991 A4 2.10081 0.00019 0.00000 -0.00874 -0.01334 2.08747 A5 1.54807 0.00499 0.00000 0.08511 0.08535 1.63342 A6 1.70179 0.00157 0.00000 0.03533 0.03558 1.73738 A7 2.13543 -0.00115 0.00000 -0.01546 -0.01741 2.11802 A8 2.06780 0.00046 0.00000 0.00162 0.00071 2.06851 A9 2.06979 0.00024 0.00000 0.00183 0.00105 2.07084 A10 2.10709 -0.00056 0.00000 -0.00863 -0.01067 2.09642 A11 2.10379 -0.00002 0.00000 -0.00985 -0.01357 2.09022 A12 1.73245 0.00029 0.00000 0.01247 0.01253 1.74497 A13 1.51592 0.00081 0.00000 0.01602 0.01720 1.53312 A14 2.04304 -0.00084 0.00000 -0.01496 -0.01885 2.02420 A15 1.66439 0.00146 0.00000 0.03523 0.03515 1.69954 A16 2.01119 0.00349 0.00000 0.07709 0.07668 2.08787 A17 1.72290 -0.00017 0.00000 0.00952 0.00920 1.73210 A18 1.69005 0.00300 0.00000 0.04285 0.04332 1.73337 A19 1.47765 -0.00013 0.00000 0.00836 0.00896 1.48661 A20 1.97348 0.00160 0.00000 0.06837 0.06820 2.04167 A21 1.47449 0.00351 0.00000 0.05017 0.05068 1.52517 A22 2.02775 -0.00111 0.00000 -0.00986 -0.01337 2.01438 A23 2.10840 -0.00047 0.00000 -0.00504 -0.00733 2.10108 A24 2.12205 0.00032 0.00000 -0.01603 -0.02002 2.10202 A25 1.42008 -0.00156 0.00000 -0.06613 -0.06577 1.35431 A26 2.14549 -0.00100 0.00000 -0.01995 -0.02209 2.12341 A27 2.06009 0.00042 0.00000 0.00602 0.00531 2.06540 A28 2.06903 0.00019 0.00000 0.00308 0.00238 2.07140 A29 1.73277 -0.00093 0.00000 0.01424 0.01476 1.74753 A30 1.71867 0.00212 0.00000 0.02294 0.02283 1.74149 A31 1.54669 0.00474 0.00000 0.08373 0.08375 1.63044 A32 2.09890 -0.00078 0.00000 -0.00966 -0.01088 2.08801 A33 2.10140 0.00013 0.00000 -0.01134 -0.01474 2.08666 A34 2.03486 -0.00125 0.00000 -0.01850 -0.02185 2.01301 D1 -3.12649 0.00034 0.00000 0.00957 0.00966 -3.11683 D2 -0.13995 -0.00306 0.00000 -0.08113 -0.08076 -0.22071 D3 0.34726 0.00716 0.00000 0.14487 0.14395 0.49121 D4 -2.94939 0.00376 0.00000 0.05416 0.05354 -2.89585 D5 -1.27419 0.00036 0.00000 0.02571 0.02528 -1.24890 D6 1.71235 -0.00304 0.00000 -0.06499 -0.06513 1.64722 D7 3.06709 0.00100 0.00000 0.02061 0.02054 3.08762 D8 -1.07421 0.00053 0.00000 0.02113 0.02045 -1.05376 D9 0.96230 0.00010 0.00000 0.01645 0.01626 0.97857 D10 -1.17826 0.00069 0.00000 0.01722 0.01651 -1.16175 D11 0.96363 0.00022 0.00000 0.01774 0.01642 0.98005 D12 3.00014 -0.00020 0.00000 0.01306 0.01223 3.01237 D13 0.92430 0.00166 0.00000 0.02207 0.02278 0.94708 D14 3.06618 0.00119 0.00000 0.02259 0.02270 3.08888 D15 -1.18049 0.00076 0.00000 0.01791 0.01851 -1.16198 D16 3.11136 -0.00041 0.00000 -0.01161 -0.01181 3.09956 D17 -0.29529 -0.00687 0.00000 -0.16239 -0.16203 -0.45732 D18 1.33197 -0.00218 0.00000 -0.05935 -0.05876 1.27322 D19 1.75720 -0.00222 0.00000 -0.06311 -0.06340 1.69380 D20 0.12499 0.00297 0.00000 0.07921 0.07876 0.20375 D21 3.00152 -0.00349 0.00000 -0.07157 -0.07146 2.93006 D22 -1.65440 0.00120 0.00000 0.03147 0.03181 -1.62259 D23 -1.22917 0.00116 0.00000 0.02771 0.02716 -1.20201 D24 3.14102 0.00023 0.00000 0.00614 0.00630 -3.13586 D25 -1.00077 0.00048 0.00000 0.01429 0.01324 -0.98753 D26 1.00538 0.00038 0.00000 0.00351 0.00487 1.01025 D27 -3.13641 0.00063 0.00000 0.01166 0.01181 -3.12460 D28 0.35194 -0.00144 0.00000 -0.01517 -0.01544 0.33650 D29 -1.31579 -0.00161 0.00000 -0.05722 -0.05638 -1.37216 D30 2.06239 0.00432 0.00000 0.08744 0.08702 2.14941 D31 1.31205 -0.00131 0.00000 -0.04936 -0.04879 1.26327 D32 -1.68700 0.00190 0.00000 0.04001 0.04043 -1.64657 D33 1.73096 -0.00183 0.00000 -0.05369 -0.05420 1.67676 D34 -1.26810 0.00139 0.00000 0.03567 0.03502 -1.23308 D35 3.13460 0.00029 0.00000 -0.01166 -0.01171 3.12289 D36 0.13554 0.00350 0.00000 0.07770 0.07751 0.21305 D37 -0.25439 -0.00599 0.00000 -0.16366 -0.16314 -0.41753 D38 3.02974 -0.00278 0.00000 -0.07430 -0.07392 2.95582 D39 -1.29322 0.00220 0.00000 0.04278 0.04262 -1.25061 D40 -3.13550 0.00051 0.00000 0.00908 0.00928 -3.12622 D41 0.34518 0.00725 0.00000 0.14757 0.14674 0.49192 D42 1.70514 -0.00101 0.00000 -0.04681 -0.04668 1.65846 D43 -0.13714 -0.00271 0.00000 -0.08051 -0.08002 -0.21715 D44 -2.93964 0.00403 0.00000 0.05799 0.05744 -2.88220 Item Value Threshold Converged? Maximum Force 0.007246 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.146093 0.001800 NO RMS Displacement 0.029185 0.001200 NO Predicted change in Energy=-8.334590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053626 -0.594145 -1.366911 2 1 0 2.092438 -1.164199 -2.276300 3 1 0 2.287733 0.447514 -1.466763 4 6 0 2.250409 -1.225611 -0.151239 5 6 0 2.179040 -0.530983 1.038059 6 1 0 2.233599 -2.300395 -0.122370 7 1 0 2.296596 -1.047334 1.970758 8 1 0 2.388071 0.518824 1.053665 9 6 0 0.108911 -0.227366 1.157656 10 1 0 0.067679 0.317796 2.081748 11 1 0 -0.053254 -1.280877 1.238851 12 6 0 -0.091558 0.419897 -0.043669 13 6 0 -0.022772 -0.252140 -1.250982 14 1 0 -0.089471 1.495167 -0.050691 15 1 0 -0.170351 0.287044 -2.168078 16 1 0 -0.261819 -1.296655 -1.289250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073991 0.000000 3 H 1.072301 1.814141 0.000000 4 C 1.383955 2.131809 2.128695 0.000000 5 C 2.409066 3.375417 2.691358 1.379142 0.000000 6 H 2.119566 2.439320 3.059628 1.075302 2.116693 7 H 3.377048 4.253568 3.748493 2.129974 1.072551 8 H 2.685096 3.742811 2.523432 2.124570 1.070528 9 C 3.207784 4.074812 3.477112 2.701058 2.095691 10 H 4.082753 5.028772 4.187768 3.483195 2.503509 11 H 3.420605 4.119939 3.973400 2.691146 2.363429 12 C 2.716812 3.501978 2.772542 2.864276 2.688852 13 C 2.107566 2.521358 2.423739 2.706368 3.188328 14 H 3.269636 4.097108 2.958705 3.589956 3.230604 15 H 2.522784 2.690360 2.561206 3.495118 4.058094 16 H 2.420917 2.556236 3.094164 2.758877 3.458383 6 7 8 9 10 6 H 0.000000 7 H 2.440352 0.000000 8 H 3.058580 1.817217 0.000000 9 C 3.232679 2.473752 2.400455 0.000000 10 H 4.050219 2.616098 2.545897 1.073708 0.000000 11 H 2.849919 2.472251 3.038632 1.069007 1.811313 12 C 3.579461 3.451661 2.713391 1.379246 2.133818 13 C 3.249665 4.048630 3.423148 2.412361 3.382321 14 H 4.450627 4.030370 2.882892 2.113428 2.440942 15 H 4.081512 4.999636 4.120543 3.376849 4.256598 16 H 2.931930 4.151542 3.975818 2.695953 3.752152 11 12 13 14 15 11 H 0.000000 12 C 2.130483 0.000000 13 C 2.694159 1.383463 0.000000 14 H 3.061152 1.075295 2.120903 0.000000 15 H 3.752234 2.130018 1.074042 2.439146 0.000000 16 H 2.536738 2.127677 1.072202 3.059085 1.813507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097768 1.146137 -0.255003 2 1 0 -1.455133 2.040977 0.219347 3 1 0 -0.908536 1.227586 -1.307327 4 6 0 -1.399611 -0.088879 0.291769 5 6 0 -0.933644 -1.257259 -0.273733 6 1 0 -1.807613 -0.124254 1.286032 7 1 0 -1.147394 -2.201331 0.188225 8 1 0 -0.706146 -1.287688 -1.319367 9 6 0 1.087110 -1.143132 0.269822 10 1 0 1.438356 -2.052512 -0.180181 11 1 0 0.825607 -1.214148 1.303915 12 6 0 1.400093 0.078162 -0.289464 13 6 0 0.943544 1.264912 0.255657 14 1 0 1.824015 0.093471 -1.277551 15 1 0 1.195374 2.197005 -0.214824 16 1 0 0.743129 1.321247 1.307454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884180 3.9238001 2.4357577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8833943572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997638 0.001918 -0.002340 0.068625 Ang= 7.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616401092 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011449111 0.001214358 0.002198416 2 1 0.001178347 0.000503040 -0.000688291 3 1 0.002935904 -0.000463652 -0.001021502 4 6 0.012102347 -0.000549217 -0.001777832 5 6 -0.009491353 0.000909208 0.000253515 6 1 -0.001728972 -0.000182460 0.000153866 7 1 0.003770862 0.000339641 0.001172826 8 1 0.005204694 0.000201679 0.001348578 9 6 0.012271497 -0.000632591 -0.001588184 10 1 -0.001744003 0.000119754 0.000349104 11 1 -0.008000917 -0.000999989 0.000764759 12 6 -0.013638705 0.000579080 0.000450398 13 6 0.011082831 -0.001165797 0.000080808 14 1 0.001587563 0.000196267 -0.000390789 15 1 -0.001087878 -0.000512977 -0.000582193 16 1 -0.002993108 0.000443657 -0.000723479 ------------------------------------------------------------------- Cartesian Forces: Max 0.013638705 RMS 0.004530467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279567 RMS 0.001096630 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05311 0.00690 0.01079 0.01341 0.01386 Eigenvalues --- 0.01580 0.01943 0.02173 0.02395 0.02619 Eigenvalues --- 0.02723 0.03493 0.03786 0.04759 0.05046 Eigenvalues --- 0.05428 0.06051 0.06182 0.06942 0.07150 Eigenvalues --- 0.07375 0.08784 0.10354 0.11824 0.14080 Eigenvalues --- 0.14359 0.14595 0.16664 0.32126 0.32331 Eigenvalues --- 0.36397 0.37250 0.38820 0.39033 0.39837 Eigenvalues --- 0.39867 0.40267 0.40381 0.40438 0.43905 Eigenvalues --- 0.48992 0.53999 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A5 1 0.49639 -0.41567 0.17075 0.16837 -0.15783 D16 A20 D21 A31 A25 1 0.15721 0.15404 -0.15300 -0.14636 -0.14316 RFO step: Lambda0=5.343995340D-06 Lambda=-4.82853300D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02214436 RMS(Int)= 0.00153886 Iteration 2 RMS(Cart)= 0.00106908 RMS(Int)= 0.00103755 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00103755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00036 0.00000 0.00300 0.00300 2.03255 R2 2.02635 0.00029 0.00000 0.00202 0.00202 2.02838 R3 2.61530 0.00092 0.00000 0.00776 0.00768 2.62298 R4 3.98272 -0.00200 0.00000 -0.12569 -0.12575 3.85698 R5 2.60620 0.00173 0.00000 0.01161 0.01165 2.61785 R6 2.03203 0.00021 0.00000 0.00039 0.00039 2.03242 R7 2.02683 0.00065 0.00000 0.00398 0.00390 2.03072 R8 2.02301 0.00033 0.00000 0.00485 0.00500 2.02801 R9 3.96028 -0.00110 0.00000 -0.09545 -0.09543 3.86485 R10 4.46623 0.00151 0.00000 0.06811 0.06782 4.53406 R11 4.67188 0.00254 0.00000 0.13824 0.13829 4.81017 R12 4.53620 0.00182 0.00000 0.02629 0.02629 4.56249 R13 2.02901 0.00043 0.00000 0.00243 0.00243 2.03144 R14 2.02013 0.00070 0.00000 0.00708 0.00763 2.02776 R15 2.60640 0.00182 0.00000 0.01028 0.01036 2.61676 R16 2.61437 0.00117 0.00000 0.00870 0.00866 2.62303 R17 2.03201 0.00020 0.00000 0.00006 0.00006 2.03208 R18 2.02965 0.00039 0.00000 0.00299 0.00299 2.03264 R19 2.02617 0.00026 0.00000 0.00245 0.00245 2.02862 A1 2.01404 -0.00067 0.00000 -0.02255 -0.02388 1.99016 A2 2.09031 -0.00033 0.00000 -0.01198 -0.01285 2.07745 A3 1.73991 0.00008 0.00000 0.01097 0.01088 1.75079 A4 2.08747 -0.00011 0.00000 -0.00717 -0.00963 2.07784 A5 1.63342 0.00147 0.00000 0.04821 0.04829 1.68171 A6 1.73738 0.00094 0.00000 0.03343 0.03361 1.77099 A7 2.11802 -0.00029 0.00000 -0.01176 -0.01353 2.10449 A8 2.06851 -0.00003 0.00000 -0.00284 -0.00373 2.06478 A9 2.07084 -0.00007 0.00000 -0.00394 -0.00471 2.06613 A10 2.09642 -0.00017 0.00000 -0.01244 -0.01440 2.08203 A11 2.09022 0.00020 0.00000 -0.01062 -0.01367 2.07655 A12 1.74497 0.00021 0.00000 0.01851 0.01840 1.76338 A13 1.53312 0.00052 0.00000 0.02529 0.02637 1.55949 A14 2.02420 -0.00105 0.00000 -0.02625 -0.02950 1.99470 A15 1.69954 0.00084 0.00000 0.04272 0.04257 1.74211 A16 2.08787 0.00142 0.00000 0.05455 0.05377 2.14164 A17 1.73210 0.00035 0.00000 0.01587 0.01597 1.74807 A18 1.73337 0.00097 0.00000 0.03707 0.03744 1.77081 A19 1.48661 0.00008 0.00000 0.00950 0.01014 1.49675 A20 2.04167 0.00098 0.00000 0.07948 0.07963 2.12130 A21 1.52517 0.00137 0.00000 0.04374 0.04406 1.56923 A22 2.01438 -0.00078 0.00000 -0.01871 -0.02271 1.99167 A23 2.10108 -0.00023 0.00000 -0.01247 -0.01498 2.08610 A24 2.10202 0.00003 0.00000 -0.02113 -0.02537 2.07665 A25 1.35431 -0.00084 0.00000 -0.07006 -0.07000 1.28431 A26 2.12341 -0.00049 0.00000 -0.01883 -0.02080 2.10261 A27 2.06540 0.00031 0.00000 0.00185 0.00067 2.06607 A28 2.07140 -0.00020 0.00000 -0.00239 -0.00348 2.06792 A29 1.74753 0.00044 0.00000 0.02392 0.02450 1.77203 A30 1.74149 0.00048 0.00000 0.01232 0.01216 1.75365 A31 1.63044 0.00130 0.00000 0.04919 0.04905 1.67949 A32 2.08801 -0.00025 0.00000 -0.00903 -0.00974 2.07827 A33 2.08666 -0.00007 0.00000 -0.00854 -0.01058 2.07607 A34 2.01301 -0.00070 0.00000 -0.02165 -0.02288 1.99013 D1 -3.11683 0.00004 0.00000 0.00698 0.00708 -3.10975 D2 -0.22071 -0.00177 0.00000 -0.08015 -0.07982 -0.30053 D3 0.49121 0.00290 0.00000 0.11294 0.11230 0.60352 D4 -2.89585 0.00109 0.00000 0.02580 0.02540 -2.87045 D5 -1.24890 0.00063 0.00000 0.03770 0.03729 -1.21161 D6 1.64722 -0.00118 0.00000 -0.04943 -0.04961 1.59761 D7 3.08762 0.00040 0.00000 0.01104 0.01105 3.09868 D8 -1.05376 0.00044 0.00000 0.01306 0.01300 -1.04076 D9 0.97857 0.00008 0.00000 0.00365 0.00339 0.98195 D10 -1.16175 0.00005 0.00000 0.00031 -0.00004 -1.16180 D11 0.98005 0.00008 0.00000 0.00233 0.00190 0.98195 D12 3.01237 -0.00027 0.00000 -0.00708 -0.00771 3.00467 D13 0.94708 0.00044 0.00000 0.00998 0.01012 0.95720 D14 3.08888 0.00047 0.00000 0.01199 0.01207 3.10095 D15 -1.16198 0.00012 0.00000 0.00258 0.00246 -1.15952 D16 3.09956 -0.00024 0.00000 0.00106 0.00067 3.10023 D17 -0.45732 -0.00328 0.00000 -0.13988 -0.13927 -0.59659 D18 1.27322 -0.00133 0.00000 -0.05814 -0.05744 1.21577 D19 1.69380 -0.00116 0.00000 -0.06135 -0.06171 1.63209 D20 0.20375 0.00157 0.00000 0.08816 0.08751 0.29126 D21 2.93006 -0.00147 0.00000 -0.05278 -0.05243 2.87763 D22 -1.62259 0.00048 0.00000 0.02896 0.02939 -1.59320 D23 -1.20201 0.00065 0.00000 0.02575 0.02513 -1.17688 D24 -3.13586 0.00029 0.00000 0.01155 0.01217 -3.12370 D25 -0.98753 0.00045 0.00000 0.01432 0.01358 -0.97395 D26 1.01025 0.00017 0.00000 0.00728 0.00848 1.01872 D27 -3.12460 0.00032 0.00000 0.01004 0.00989 -3.11472 D28 0.33650 -0.00095 0.00000 -0.02112 -0.02167 0.31484 D29 -1.37216 -0.00114 0.00000 -0.06589 -0.06443 -1.43659 D30 2.14941 0.00163 0.00000 0.08141 0.08090 2.23031 D31 1.26327 -0.00120 0.00000 -0.05185 -0.05131 1.21196 D32 -1.64657 0.00071 0.00000 0.04455 0.04490 -1.60168 D33 1.67676 -0.00114 0.00000 -0.05115 -0.05137 1.62539 D34 -1.23308 0.00077 0.00000 0.04525 0.04483 -1.18825 D35 3.12289 -0.00021 0.00000 -0.01248 -0.01272 3.11017 D36 0.21305 0.00170 0.00000 0.08391 0.08348 0.29654 D37 -0.41753 -0.00322 0.00000 -0.16857 -0.16782 -0.58534 D38 2.95582 -0.00131 0.00000 -0.07217 -0.07161 2.88421 D39 -1.25061 0.00117 0.00000 0.04646 0.04624 -1.20437 D40 -3.12622 0.00039 0.00000 0.01928 0.01923 -3.10700 D41 0.49192 0.00296 0.00000 0.11678 0.11622 0.60814 D42 1.65846 -0.00068 0.00000 -0.04972 -0.04954 1.60893 D43 -0.21715 -0.00146 0.00000 -0.07690 -0.07655 -0.29370 D44 -2.88220 0.00111 0.00000 0.02060 0.02045 -2.86175 Item Value Threshold Converged? Maximum Force 0.003280 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.112374 0.001800 NO RMS Displacement 0.022227 0.001200 NO Predicted change in Energy=-2.973600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018870 -0.576485 -1.358769 2 1 0 2.078909 -1.142687 -2.271285 3 1 0 2.291401 0.456118 -1.466394 4 6 0 2.264738 -1.216204 -0.151746 5 6 0 2.159424 -0.527057 1.045359 6 1 0 2.229614 -2.290871 -0.127762 7 1 0 2.316785 -1.051930 1.969772 8 1 0 2.434252 0.509930 1.074227 9 6 0 0.138272 -0.232844 1.151153 10 1 0 0.074763 0.317372 2.072477 11 1 0 -0.112720 -1.272073 1.242956 12 6 0 -0.108786 0.413689 -0.048194 13 6 0 0.004069 -0.268401 -1.251809 14 1 0 -0.084840 1.488639 -0.063719 15 1 0 -0.161524 0.263803 -2.171758 16 1 0 -0.274353 -1.304461 -1.290026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075581 0.000000 3 H 1.073371 1.802548 0.000000 4 C 1.388019 2.128939 2.127362 0.000000 5 C 2.408741 3.374257 2.700547 1.385306 0.000000 6 H 2.121064 2.436335 3.056420 1.075509 2.119476 7 H 3.375498 4.248692 3.752611 2.128505 1.074613 8 H 2.696723 3.748315 2.545203 2.123978 1.073176 9 C 3.155067 4.038189 3.458639 2.680746 2.045192 10 H 4.043758 5.001663 4.178078 3.477789 2.472619 11 H 3.434602 4.143654 4.013355 2.756922 2.399319 12 C 2.687930 3.485749 2.788187 2.881126 2.688055 13 C 2.041023 2.471571 2.408913 2.686837 3.160607 14 H 3.219858 4.059437 2.946204 3.583914 3.214002 15 H 2.474096 2.647199 2.559564 3.486778 4.045010 16 H 2.406978 2.554776 3.116703 2.783964 3.461452 6 7 8 9 10 6 H 0.000000 7 H 2.437668 0.000000 8 H 3.054692 1.804219 0.000000 9 C 3.200752 2.467176 2.414365 0.000000 10 H 4.035762 2.629106 2.569196 1.074993 0.000000 11 H 2.898853 2.545431 3.113049 1.073043 1.802662 12 C 3.576184 3.479026 2.781391 1.384730 2.130778 13 C 3.210439 4.042419 3.452830 2.406969 3.376241 14 H 4.432324 4.044426 2.932340 2.118773 2.441449 15 H 4.052385 5.002544 4.163539 3.373170 4.251145 16 H 2.931504 4.171816 4.027189 2.697772 3.749487 11 12 13 14 15 11 H 0.000000 12 C 2.123412 0.000000 13 C 2.691626 1.388046 0.000000 14 H 3.054457 1.075329 2.122887 0.000000 15 H 3.744538 2.129500 1.075625 2.439247 0.000000 16 H 2.538340 2.126404 1.073499 3.056329 1.802674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962864 1.224574 -0.254428 2 1 0 -1.261736 2.148679 0.207720 3 1 0 -0.811777 1.295023 -1.314774 4 6 0 -1.410521 0.026332 0.284476 5 6 0 -1.015021 -1.183589 -0.262098 6 1 0 -1.798464 0.031704 1.287566 7 1 0 -1.343085 -2.099215 0.194845 8 1 0 -0.861049 -1.249692 -1.322112 9 6 0 0.961842 -1.221760 0.260748 10 1 0 1.257857 -2.154118 -0.185002 11 1 0 0.787967 -1.277032 1.318166 12 6 0 1.413445 -0.031320 -0.283663 13 6 0 1.013616 1.184641 0.253224 14 1 0 1.811984 -0.044732 -1.282321 15 1 0 1.352231 2.095922 -0.207074 16 1 0 0.863088 1.260192 1.313429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996988 3.9922199 2.4617870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4970598387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 0.000834 -0.000089 0.040788 Ang= 4.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619189343 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003295423 -0.000539613 -0.000948468 2 1 0.000147103 0.000122280 -0.000276270 3 1 0.000054653 0.000503851 0.000007307 4 6 0.002176250 -0.000097664 -0.000208447 5 6 -0.001469295 -0.000621973 0.000106661 6 1 -0.000468569 -0.000156388 0.000038345 7 1 0.000689256 -0.000155477 0.000675858 8 1 -0.000259317 0.000585223 0.000437895 9 6 0.001634497 -0.000053132 0.001178117 10 1 -0.000271847 0.000401969 0.000281310 11 1 -0.000651196 -0.000439449 0.000406056 12 6 -0.001918642 0.000375859 0.000150217 13 6 0.003178087 0.000356329 -0.001297281 14 1 0.000575831 0.000227507 -0.000233213 15 1 -0.000140317 -0.000117748 -0.000212068 16 1 0.000018928 -0.000391574 -0.000106019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295423 RMS 0.000948298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126409 RMS 0.000445478 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05246 0.00695 0.01101 0.01353 0.01375 Eigenvalues --- 0.01582 0.01952 0.02154 0.02380 0.02650 Eigenvalues --- 0.02721 0.03459 0.03752 0.04709 0.05015 Eigenvalues --- 0.05379 0.06026 0.06168 0.06772 0.07062 Eigenvalues --- 0.07224 0.08663 0.10307 0.11543 0.13775 Eigenvalues --- 0.13977 0.14134 0.16407 0.31906 0.32122 Eigenvalues --- 0.36238 0.36992 0.38802 0.39030 0.39836 Eigenvalues --- 0.39867 0.40266 0.40376 0.40440 0.43798 Eigenvalues --- 0.48958 0.54083 Eigenvectors required to have negative eigenvalues: R4 R9 A16 A5 D30 1 -0.50536 0.41140 -0.16728 0.16141 -0.16042 D16 A31 A20 D21 D3 1 -0.15399 0.15060 -0.15008 0.14760 0.14292 RFO step: Lambda0=2.194365414D-05 Lambda=-2.48845340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00729065 RMS(Int)= 0.00008927 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00005692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00018 0.00000 0.00082 0.00082 2.03337 R2 2.02838 0.00050 0.00000 0.00121 0.00121 2.02959 R3 2.62298 0.00131 0.00000 0.00108 0.00107 2.62405 R4 3.85698 -0.00213 0.00000 -0.02982 -0.02980 3.82718 R5 2.61785 0.00140 0.00000 0.00715 0.00716 2.62501 R6 2.03242 0.00017 0.00000 0.00053 0.00053 2.03295 R7 2.03072 0.00079 0.00000 0.00248 0.00249 2.03322 R8 2.02801 0.00065 0.00000 0.00172 0.00171 2.02972 R9 3.86485 -0.00025 0.00000 -0.03949 -0.03953 3.82532 R10 4.53406 0.00007 0.00000 -0.00384 -0.00395 4.53010 R11 4.81017 0.00028 0.00000 0.01399 0.01405 4.82421 R12 4.56249 -0.00039 0.00000 -0.03019 -0.03015 4.53234 R13 2.03144 0.00046 0.00000 0.00166 0.00166 2.03310 R14 2.02776 0.00057 0.00000 0.00287 0.00293 2.03069 R15 2.61676 0.00171 0.00000 0.00796 0.00798 2.62474 R16 2.62303 0.00149 0.00000 0.00112 0.00111 2.62414 R17 2.03208 0.00024 0.00000 0.00084 0.00084 2.03292 R18 2.03264 0.00014 0.00000 0.00074 0.00074 2.03337 R19 2.02862 0.00038 0.00000 0.00110 0.00110 2.02972 A1 1.99016 -0.00003 0.00000 -0.00399 -0.00401 1.98615 A2 2.07745 0.00016 0.00000 -0.00069 -0.00070 2.07675 A3 1.75079 0.00000 0.00000 0.00356 0.00355 1.75434 A4 2.07784 -0.00019 0.00000 -0.00150 -0.00153 2.07631 A5 1.68171 -0.00024 0.00000 0.00095 0.00098 1.68269 A6 1.77099 0.00033 0.00000 0.00650 0.00647 1.77745 A7 2.10449 0.00014 0.00000 -0.00041 -0.00050 2.10399 A8 2.06478 -0.00010 0.00000 -0.00169 -0.00176 2.06302 A9 2.06613 -0.00012 0.00000 -0.00388 -0.00391 2.06222 A10 2.08203 0.00022 0.00000 -0.00518 -0.00536 2.07667 A11 2.07655 0.00022 0.00000 -0.00103 -0.00117 2.07538 A12 1.76338 0.00016 0.00000 0.01047 0.01045 1.77382 A13 1.55949 0.00030 0.00000 0.01565 0.01566 1.57515 A14 1.99470 -0.00045 0.00000 -0.00864 -0.00871 1.98598 A15 1.74211 0.00013 0.00000 0.01466 0.01465 1.75676 A16 2.14164 -0.00022 0.00000 0.00173 0.00163 2.14327 A17 1.74807 0.00034 0.00000 0.00611 0.00616 1.75423 A18 1.77081 -0.00033 0.00000 0.00646 0.00643 1.77724 A19 1.49675 -0.00001 0.00000 -0.00263 -0.00259 1.49416 A20 2.12130 0.00016 0.00000 0.01985 0.01978 2.14108 A21 1.56923 -0.00017 0.00000 0.00919 0.00916 1.57839 A22 1.99167 -0.00021 0.00000 -0.00596 -0.00611 1.98556 A23 2.08610 0.00000 0.00000 -0.00860 -0.00871 2.07739 A24 2.07665 0.00021 0.00000 -0.00108 -0.00129 2.07536 A25 1.28431 0.00006 0.00000 -0.01148 -0.01156 1.27275 A26 2.10261 0.00034 0.00000 0.00070 0.00059 2.10320 A27 2.06607 0.00001 0.00000 -0.00348 -0.00356 2.06251 A28 2.06792 -0.00044 0.00000 -0.00447 -0.00457 2.06335 A29 1.77203 0.00028 0.00000 0.00451 0.00451 1.77654 A30 1.75365 -0.00008 0.00000 0.00075 0.00074 1.75439 A31 1.67949 -0.00017 0.00000 0.00242 0.00242 1.68191 A32 2.07827 0.00011 0.00000 -0.00112 -0.00111 2.07716 A33 2.07607 -0.00007 0.00000 0.00064 0.00061 2.07668 A34 1.99013 -0.00007 0.00000 -0.00383 -0.00384 1.98630 D1 -3.10975 0.00002 0.00000 0.00654 0.00655 -3.10321 D2 -0.30053 -0.00027 0.00000 -0.01432 -0.01433 -0.31486 D3 0.60352 0.00015 0.00000 0.01950 0.01948 0.62300 D4 -2.87045 -0.00014 0.00000 -0.00137 -0.00140 -2.87184 D5 -1.21161 0.00030 0.00000 0.01484 0.01481 -1.19680 D6 1.59761 0.00002 0.00000 -0.00603 -0.00606 1.59155 D7 3.09868 0.00000 0.00000 0.00190 0.00189 3.10057 D8 -1.04076 0.00019 0.00000 0.00255 0.00255 -1.03821 D9 0.98195 0.00006 0.00000 -0.00065 -0.00065 0.98131 D10 -1.16180 -0.00009 0.00000 -0.00125 -0.00126 -1.16306 D11 0.98195 0.00009 0.00000 -0.00060 -0.00060 0.98135 D12 3.00467 -0.00004 0.00000 -0.00379 -0.00380 3.00086 D13 0.95720 -0.00029 0.00000 -0.00088 -0.00091 0.95630 D14 3.10095 -0.00010 0.00000 -0.00024 -0.00025 3.10070 D15 -1.15952 -0.00023 0.00000 -0.00343 -0.00345 -1.16297 D16 3.10023 -0.00002 0.00000 0.00604 0.00596 3.10619 D17 -0.59659 -0.00018 0.00000 -0.02567 -0.02564 -0.62223 D18 1.21577 -0.00037 0.00000 -0.01653 -0.01651 1.19926 D19 1.63209 -0.00014 0.00000 -0.01317 -0.01320 1.61889 D20 0.29126 0.00026 0.00000 0.02652 0.02643 0.31769 D21 2.87763 0.00011 0.00000 -0.00519 -0.00518 2.87245 D22 -1.59320 -0.00009 0.00000 0.00394 0.00396 -1.58924 D23 -1.17688 0.00014 0.00000 0.00730 0.00727 -1.16961 D24 -3.12370 0.00039 0.00000 0.01492 0.01497 -3.10872 D25 -0.97395 0.00040 0.00000 0.01009 0.01007 -0.96388 D26 1.01872 0.00006 0.00000 0.01199 0.01196 1.03068 D27 -3.11472 0.00007 0.00000 0.00716 0.00706 -3.10766 D28 0.31484 -0.00034 0.00000 -0.01391 -0.01409 0.30075 D29 -1.43659 -0.00027 0.00000 -0.01753 -0.01751 -1.45410 D30 2.23031 -0.00027 0.00000 0.01434 0.01432 2.24463 D31 1.21196 -0.00044 0.00000 -0.01296 -0.01296 1.19901 D32 -1.60168 -0.00007 0.00000 0.01263 0.01263 -1.58904 D33 1.62539 -0.00013 0.00000 -0.00733 -0.00733 1.61806 D34 -1.18825 0.00024 0.00000 0.01826 0.01826 -1.16999 D35 3.11017 -0.00024 0.00000 -0.00470 -0.00476 3.10541 D36 0.29654 0.00013 0.00000 0.02089 0.02083 0.31736 D37 -0.58534 -0.00030 0.00000 -0.03734 -0.03733 -0.62267 D38 2.88421 0.00007 0.00000 -0.01176 -0.01174 2.87247 D39 -1.20437 0.00014 0.00000 0.01016 0.01014 -1.19423 D40 -3.10700 0.00002 0.00000 0.00674 0.00673 -3.10027 D41 0.60814 0.00009 0.00000 0.01607 0.01606 0.62420 D42 1.60893 -0.00015 0.00000 -0.01527 -0.01528 1.59365 D43 -0.29370 -0.00027 0.00000 -0.01869 -0.01869 -0.31239 D44 -2.86175 -0.00020 0.00000 -0.00936 -0.00936 -2.87111 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.027429 0.001800 NO RMS Displacement 0.007277 0.001200 NO Predicted change in Energy=-1.150451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010648 -0.573730 -1.359997 2 1 0 2.075654 -1.137842 -2.273978 3 1 0 2.282421 0.459670 -1.468272 4 6 0 2.266746 -1.213642 -0.154552 5 6 0 2.147820 -0.528321 1.047850 6 1 0 2.230737 -2.288591 -0.131898 7 1 0 2.320150 -1.057363 1.968746 8 1 0 2.427517 0.508047 1.084709 9 6 0 0.147855 -0.234069 1.153866 10 1 0 0.080137 0.325556 2.070237 11 1 0 -0.122479 -1.268930 1.257471 12 6 0 -0.109371 0.409869 -0.049613 13 6 0 0.010879 -0.271677 -1.253497 14 1 0 -0.074693 1.484928 -0.067983 15 1 0 -0.156664 0.260591 -2.173511 16 1 0 -0.268483 -1.307959 -1.295093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 H 1.074011 1.801100 0.000000 4 C 1.388586 2.129373 2.127458 0.000000 5 C 2.412178 3.378057 2.706494 1.389093 0.000000 6 H 2.120711 2.436552 3.056388 1.075791 2.120668 7 H 3.377902 4.250525 3.757114 2.129711 1.075933 8 H 2.705662 3.756798 2.557558 2.127399 1.074079 9 C 3.147201 4.035261 3.451558 2.676046 2.024274 10 H 4.037585 4.999583 4.170022 3.478517 2.459613 11 H 3.447415 4.161743 4.025080 2.775836 2.397228 12 C 2.679376 3.481026 2.781320 2.879711 2.679466 13 C 2.025254 2.460674 2.396017 2.680282 3.150965 14 H 3.202503 4.045903 2.927105 3.573809 3.199659 15 H 2.460719 2.636086 2.546788 3.481734 4.038589 16 H 2.395359 2.546004 3.108313 2.781567 3.454814 6 7 8 9 10 6 H 0.000000 7 H 2.436519 0.000000 8 H 3.056148 1.800988 0.000000 9 C 3.195723 2.461851 2.398412 0.000000 10 H 4.038347 2.634469 2.552404 1.075873 0.000000 11 H 2.916793 2.552863 3.112872 1.074593 1.801118 12 C 3.572753 3.482688 2.780670 1.388950 2.129973 13 C 3.202140 4.041396 3.451857 2.411550 3.377675 14 H 4.422504 4.043115 2.923021 2.120706 2.437232 15 H 4.045516 5.002989 4.165960 3.377700 4.250846 16 H 2.925878 4.173304 4.028616 2.706284 3.757040 11 12 13 14 15 11 H 0.000000 12 C 2.127676 0.000000 13 C 2.705043 1.388633 0.000000 14 H 3.056607 1.075775 2.120949 0.000000 15 H 3.756626 2.129663 1.076014 2.437000 0.000000 16 H 2.557034 2.127785 1.074083 3.056725 1.801241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958632 1.222255 -0.254965 2 1 0 -1.265341 2.146258 0.203247 3 1 0 -0.805592 1.294328 -1.315571 4 6 0 -1.411870 0.023287 0.279096 5 6 0 -0.999976 -1.189567 -0.258407 6 1 0 -1.800327 0.028185 1.282292 7 1 0 -1.340576 -2.103595 0.195660 8 1 0 -0.849022 -1.262858 -1.319297 9 6 0 0.956957 -1.221484 0.258394 10 1 0 1.264463 -2.147654 -0.194540 11 1 0 0.801892 -1.288915 1.319600 12 6 0 1.412868 -0.024531 -0.278851 13 6 0 1.001198 1.189657 0.254605 14 1 0 1.802710 -0.033657 -1.281464 15 1 0 1.338689 2.102532 -0.204268 16 1 0 0.849838 1.267666 1.315104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908299 4.0250171 2.4690617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6798987060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000081 0.000920 -0.001842 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315068 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030808 -0.000279651 -0.000388507 2 1 -0.000080466 0.000015769 -0.000001718 3 1 -0.000073518 0.000185265 0.000141223 4 6 0.000117311 0.000018117 -0.000075331 5 6 -0.000529049 -0.000228706 0.000105426 6 1 0.000057235 -0.000049925 -0.000041504 7 1 -0.000195136 -0.000036763 0.000075144 8 1 -0.000212598 0.000189391 -0.000079344 9 6 0.000397332 -0.000216607 0.000658376 10 1 0.000021387 0.000104904 0.000058852 11 1 0.000213972 0.000200975 -0.000128509 12 6 0.000083062 -0.000023605 -0.000081646 13 6 0.000175554 0.000201088 -0.000352620 14 1 -0.000025917 0.000043436 -0.000052633 15 1 0.000017333 -0.000018795 0.000007880 16 1 0.000064305 -0.000104892 0.000154910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658376 RMS 0.000194200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319946 RMS 0.000096187 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05271 0.00631 0.01109 0.01329 0.01419 Eigenvalues --- 0.01538 0.01943 0.02179 0.02394 0.02645 Eigenvalues --- 0.02736 0.03464 0.03750 0.04699 0.05012 Eigenvalues --- 0.05371 0.06027 0.06164 0.06723 0.07039 Eigenvalues --- 0.07192 0.08643 0.10262 0.11446 0.13645 Eigenvalues --- 0.13896 0.14013 0.16358 0.31843 0.32081 Eigenvalues --- 0.36198 0.36928 0.38798 0.39030 0.39834 Eigenvalues --- 0.39863 0.40266 0.40373 0.40438 0.43785 Eigenvalues --- 0.48950 0.54022 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A5 1 -0.49926 0.41764 -0.16575 -0.16120 0.16117 A20 D16 A31 D21 D3 1 -0.15369 -0.15218 0.14921 0.14686 0.13946 RFO step: Lambda0=3.767268922D-07 Lambda=-1.62797666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00387044 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 -0.00007 -0.00007 2.03330 R2 2.02959 0.00015 0.00000 0.00043 0.00043 2.03002 R3 2.62405 0.00016 0.00000 0.00104 0.00104 2.62509 R4 3.82718 -0.00018 0.00000 -0.00756 -0.00756 3.81961 R5 2.62501 0.00031 0.00000 0.00062 0.00062 2.62563 R6 2.03295 0.00005 0.00000 0.00012 0.00012 2.03307 R7 2.03322 0.00011 0.00000 0.00061 0.00061 2.03383 R8 2.02972 0.00021 0.00000 0.00028 0.00028 2.03000 R9 3.82532 -0.00022 0.00000 -0.00885 -0.00886 3.81647 R10 4.53010 -0.00016 0.00000 -0.00970 -0.00969 4.52041 R11 4.82421 -0.00016 0.00000 -0.01502 -0.01502 4.80919 R12 4.53234 -0.00021 0.00000 -0.01338 -0.01338 4.51897 R13 2.03310 0.00010 0.00000 0.00027 0.00027 2.03338 R14 2.03069 -0.00011 0.00000 -0.00046 -0.00047 2.03022 R15 2.62474 0.00032 0.00000 0.00080 0.00080 2.62554 R16 2.62414 0.00021 0.00000 0.00084 0.00084 2.62497 R17 2.03292 0.00004 0.00000 0.00019 0.00019 2.03311 R18 2.03337 -0.00002 0.00000 -0.00010 -0.00010 2.03327 R19 2.02972 0.00008 0.00000 0.00023 0.00023 2.02995 A1 1.98615 0.00005 0.00000 0.00023 0.00023 1.98638 A2 2.07675 0.00004 0.00000 0.00083 0.00083 2.07759 A3 1.75434 0.00003 0.00000 -0.00041 -0.00040 1.75393 A4 2.07631 -0.00003 0.00000 -0.00159 -0.00159 2.07472 A5 1.68269 -0.00011 0.00000 0.00153 0.00153 1.68422 A6 1.77745 -0.00004 0.00000 -0.00017 -0.00018 1.77728 A7 2.10399 0.00001 0.00000 -0.00117 -0.00118 2.10282 A8 2.06302 -0.00003 0.00000 -0.00009 -0.00009 2.06292 A9 2.06222 0.00002 0.00000 0.00041 0.00041 2.06263 A10 2.07667 0.00005 0.00000 0.00027 0.00028 2.07695 A11 2.07538 -0.00005 0.00000 -0.00061 -0.00061 2.07478 A12 1.77382 0.00015 0.00000 0.00474 0.00474 1.77856 A13 1.57515 0.00011 0.00000 0.00579 0.00579 1.58093 A14 1.98598 0.00001 0.00000 0.00029 0.00029 1.98627 A15 1.75676 -0.00010 0.00000 -0.00169 -0.00169 1.75507 A16 2.14327 -0.00008 0.00000 -0.00259 -0.00260 2.14068 A17 1.75423 0.00006 0.00000 0.00133 0.00133 1.75556 A18 1.77724 -0.00013 0.00000 0.00145 0.00145 1.77869 A19 1.49416 0.00001 0.00000 -0.00178 -0.00178 1.49238 A20 2.14108 0.00014 0.00000 0.00052 0.00052 2.14160 A21 1.57839 -0.00014 0.00000 0.00286 0.00286 1.58124 A22 1.98556 0.00009 0.00000 0.00112 0.00112 1.98668 A23 2.07739 0.00006 0.00000 -0.00074 -0.00074 2.07665 A24 2.07536 -0.00014 0.00000 -0.00145 -0.00145 2.07390 A25 1.27275 -0.00007 0.00000 0.00164 0.00164 1.27439 A26 2.10320 0.00010 0.00000 -0.00033 -0.00034 2.10286 A27 2.06251 0.00002 0.00000 0.00035 0.00035 2.06286 A28 2.06335 -0.00012 0.00000 -0.00074 -0.00074 2.06262 A29 1.77654 0.00006 0.00000 0.00063 0.00062 1.77716 A30 1.75439 -0.00004 0.00000 0.00040 0.00040 1.75479 A31 1.68191 -0.00004 0.00000 0.00265 0.00266 1.68457 A32 2.07716 0.00002 0.00000 0.00016 0.00016 2.07732 A33 2.07668 -0.00006 0.00000 -0.00227 -0.00227 2.07441 A34 1.98630 0.00006 0.00000 0.00008 0.00007 1.98637 D1 -3.10321 0.00008 0.00000 0.00195 0.00195 -3.10126 D2 -0.31486 0.00008 0.00000 -0.00066 -0.00066 -0.31552 D3 0.62300 -0.00006 0.00000 0.00284 0.00284 0.62584 D4 -2.87184 -0.00006 0.00000 0.00023 0.00023 -2.87161 D5 -1.19680 0.00011 0.00000 0.00168 0.00168 -1.19511 D6 1.59155 0.00011 0.00000 -0.00092 -0.00092 1.59063 D7 3.10057 0.00000 0.00000 0.00590 0.00589 3.10646 D8 -1.03821 0.00002 0.00000 0.00644 0.00644 -1.03177 D9 0.98131 0.00006 0.00000 0.00730 0.00730 0.98860 D10 -1.16306 0.00003 0.00000 0.00645 0.00645 -1.15661 D11 0.98135 0.00005 0.00000 0.00699 0.00699 0.98834 D12 3.00086 0.00010 0.00000 0.00785 0.00785 3.00871 D13 0.95630 -0.00005 0.00000 0.00521 0.00521 0.96150 D14 3.10070 -0.00002 0.00000 0.00575 0.00575 3.10645 D15 -1.16297 0.00002 0.00000 0.00661 0.00661 -1.15636 D16 3.10619 -0.00001 0.00000 -0.00437 -0.00438 3.10182 D17 -0.62223 0.00001 0.00000 -0.00436 -0.00436 -0.62659 D18 1.19926 -0.00001 0.00000 -0.00556 -0.00556 1.19370 D19 1.61889 -0.00003 0.00000 -0.00371 -0.00371 1.61519 D20 0.31769 0.00000 0.00000 -0.00167 -0.00167 0.31602 D21 2.87245 0.00002 0.00000 -0.00166 -0.00166 2.87079 D22 -1.58924 0.00000 0.00000 -0.00285 -0.00286 -1.59210 D23 -1.16961 -0.00002 0.00000 -0.00100 -0.00100 -1.17061 D24 -3.10872 0.00006 0.00000 0.00599 0.00599 -3.10274 D25 -0.96388 0.00009 0.00000 0.00620 0.00620 -0.95768 D26 1.03068 -0.00002 0.00000 0.00462 0.00462 1.03530 D27 -3.10766 0.00002 0.00000 0.00483 0.00483 -3.10283 D28 0.30075 0.00013 0.00000 -0.00216 -0.00216 0.29859 D29 -1.45410 -0.00004 0.00000 -0.00093 -0.00093 -1.45503 D30 2.24463 -0.00008 0.00000 0.00113 0.00112 2.24575 D31 1.19901 -0.00007 0.00000 -0.00520 -0.00520 1.19380 D32 -1.58904 -0.00007 0.00000 -0.00278 -0.00278 -1.59182 D33 1.61806 0.00001 0.00000 -0.00251 -0.00251 1.61555 D34 -1.16999 0.00001 0.00000 -0.00008 -0.00008 -1.17007 D35 3.10541 -0.00006 0.00000 -0.00293 -0.00293 3.10247 D36 0.31736 -0.00005 0.00000 -0.00050 -0.00051 0.31685 D37 -0.62267 -0.00001 0.00000 -0.00452 -0.00452 -0.62719 D38 2.87247 0.00000 0.00000 -0.00210 -0.00209 2.87037 D39 -1.19423 -0.00003 0.00000 -0.00085 -0.00085 -1.19508 D40 -3.10027 -0.00002 0.00000 -0.00182 -0.00182 -3.10209 D41 0.62420 -0.00007 0.00000 0.00191 0.00190 0.62610 D42 1.59365 0.00000 0.00000 -0.00306 -0.00306 1.59058 D43 -0.31239 0.00000 0.00000 -0.00403 -0.00403 -0.31642 D44 -2.87111 -0.00004 0.00000 -0.00031 -0.00031 -2.87142 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011725 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-7.964283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009706 -0.571161 -1.360446 2 1 0 2.075437 -1.131920 -2.276392 3 1 0 2.280841 0.463059 -1.464683 4 6 0 2.267371 -1.214075 -0.156299 5 6 0 2.144606 -0.531362 1.047581 6 1 0 2.232845 -2.289191 -0.136496 7 1 0 2.313946 -1.062454 1.968231 8 1 0 2.424435 0.505028 1.087097 9 6 0 0.150311 -0.231346 1.154871 10 1 0 0.083991 0.331393 2.069606 11 1 0 -0.122174 -1.265175 1.260554 12 6 0 -0.108473 0.409809 -0.050249 13 6 0 0.013231 -0.274533 -1.252912 14 1 0 -0.073884 1.484914 -0.071697 15 1 0 -0.157070 0.254628 -2.174150 16 1 0 -0.266245 -1.311077 -1.290133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074240 1.801394 0.000000 4 C 1.389137 2.130348 2.127165 0.000000 5 C 2.412131 3.378498 2.705347 1.389422 0.000000 6 H 2.121196 2.437870 3.056349 1.075852 2.121270 7 H 3.378464 4.251886 3.756751 2.130442 1.076257 8 H 2.705670 3.756921 2.556162 2.127444 1.074230 9 C 3.146370 4.036175 3.447233 2.677101 2.019588 10 H 4.035870 4.999484 4.163495 3.479982 2.456628 11 H 3.449088 4.166202 4.023455 2.778490 2.392098 12 C 2.676864 3.478807 2.777099 2.879737 2.677200 13 C 2.021253 2.456688 2.393939 2.677022 3.146584 14 H 3.198385 4.040802 2.920501 3.573958 3.199977 15 H 2.457429 2.630029 2.547586 3.479472 4.036712 16 H 2.394237 2.547209 3.108966 2.777445 3.447472 6 7 8 9 10 6 H 0.000000 7 H 2.437485 0.000000 8 H 3.056394 1.801555 0.000000 9 C 3.199891 2.456341 2.391334 0.000000 10 H 4.043751 2.631689 2.544240 1.076018 0.000000 11 H 2.923434 2.544912 3.106272 1.074347 1.801693 12 C 3.574046 3.479933 2.778174 1.389375 2.130019 13 C 3.198736 4.036070 3.449241 2.412068 3.378059 14 H 4.423693 4.043775 2.923112 2.121386 2.437358 15 H 4.041626 4.999994 4.166845 3.378318 4.251290 16 H 2.921135 4.163668 4.023583 2.705066 3.756091 11 12 13 14 15 11 H 0.000000 12 C 2.126962 0.000000 13 C 2.705036 1.389077 0.000000 14 H 3.056177 1.075875 2.120970 0.000000 15 H 3.756090 2.130116 1.075962 2.437382 0.000000 16 H 2.555165 2.126888 1.074204 3.056003 1.801343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975554 1.207219 -0.257703 2 1 0 -1.296831 2.127973 0.196964 3 1 0 -0.821487 1.277973 -1.318480 4 6 0 -1.412903 0.002322 0.277694 5 6 0 -0.978646 -1.204909 -0.255700 6 1 0 -1.803988 0.003555 1.279946 7 1 0 -1.303213 -2.123906 0.200842 8 1 0 -0.825433 -1.278185 -1.316420 9 6 0 0.975126 -1.207514 0.255672 10 1 0 1.297671 -2.127062 -0.200628 11 1 0 0.822515 -1.279645 1.316675 12 6 0 1.412765 -0.001552 -0.277706 13 6 0 0.978894 1.204551 0.257649 14 1 0 1.803718 -0.001147 -1.280035 15 1 0 1.303557 2.124223 -0.196764 16 1 0 0.825396 1.275518 1.318458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912903 4.0329645 2.4715830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569599163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000099 0.000452 -0.007914 Ang= -0.91 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321674 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121278 -0.000165576 -0.000029446 2 1 0.000064663 -0.000038565 0.000016588 3 1 -0.000124948 0.000032564 0.000011803 4 6 -0.000187845 -0.000004098 -0.000089664 5 6 -0.000134164 0.000019452 0.000288175 6 1 0.000018949 0.000000013 -0.000017971 7 1 0.000011209 0.000091696 -0.000170246 8 1 0.000044971 0.000014940 -0.000021760 9 6 0.000006765 -0.000169928 0.000093647 10 1 0.000003716 -0.000047160 0.000013417 11 1 0.000049031 0.000046926 0.000052739 12 6 0.000214159 0.000120199 -0.000140901 13 6 -0.000221652 0.000150966 0.000014810 14 1 -0.000026459 -0.000004918 0.000019332 15 1 0.000005796 0.000032023 -0.000013477 16 1 0.000154531 -0.000078534 -0.000027046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288175 RMS 0.000100452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173537 RMS 0.000045320 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05272 0.00664 0.01105 0.01333 0.01425 Eigenvalues --- 0.01613 0.01964 0.02178 0.02384 0.02648 Eigenvalues --- 0.02699 0.03488 0.03758 0.04698 0.05019 Eigenvalues --- 0.05371 0.06024 0.06161 0.06717 0.07037 Eigenvalues --- 0.07196 0.08624 0.10236 0.11408 0.13626 Eigenvalues --- 0.13858 0.13996 0.16350 0.31821 0.32098 Eigenvalues --- 0.36208 0.36965 0.38797 0.39030 0.39831 Eigenvalues --- 0.39860 0.40266 0.40373 0.40437 0.43782 Eigenvalues --- 0.48947 0.53939 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 A5 1 -0.48202 0.43946 -0.16545 -0.16069 0.15715 A20 D21 R10 D16 A31 1 -0.15639 0.15072 0.14468 -0.14358 0.14315 RFO step: Lambda0=7.879246854D-07 Lambda=-1.78263105D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064993 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 0.00000 0.00000 2.03330 R2 2.03002 0.00000 0.00000 -0.00006 -0.00006 2.02996 R3 2.62509 -0.00006 0.00000 0.00031 0.00031 2.62540 R4 3.81961 -0.00002 0.00000 -0.00137 -0.00137 3.81825 R5 2.62563 0.00012 0.00000 -0.00047 -0.00047 2.62516 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R7 2.03383 -0.00016 0.00000 -0.00051 -0.00051 2.03332 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R9 3.81647 -0.00008 0.00000 0.00280 0.00280 3.81927 R10 4.52041 -0.00004 0.00000 0.00065 0.00065 4.52106 R11 4.80919 -0.00004 0.00000 0.00095 0.00095 4.81014 R12 4.51897 0.00001 0.00000 0.00240 0.00240 4.52137 R13 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R14 2.03022 -0.00004 0.00000 -0.00012 -0.00012 2.03010 R15 2.62554 0.00017 0.00000 -0.00039 -0.00039 2.62515 R16 2.62497 0.00002 0.00000 0.00046 0.00046 2.62543 R17 2.03311 -0.00001 0.00000 -0.00003 -0.00003 2.03308 R18 2.03327 0.00003 0.00000 0.00005 0.00005 2.03332 R19 2.02995 0.00004 0.00000 0.00003 0.00003 2.02998 A1 1.98638 0.00002 0.00000 0.00004 0.00004 1.98643 A2 2.07759 -0.00001 0.00000 -0.00067 -0.00067 2.07691 A3 1.75393 0.00006 0.00000 0.00125 0.00125 1.75518 A4 2.07472 0.00001 0.00000 0.00002 0.00002 2.07475 A5 1.68422 -0.00010 0.00000 -0.00042 -0.00042 1.68380 A6 1.77728 0.00001 0.00000 0.00028 0.00028 1.77755 A7 2.10282 0.00004 0.00000 0.00041 0.00041 2.10323 A8 2.06292 -0.00003 0.00000 -0.00026 -0.00026 2.06267 A9 2.06263 0.00001 0.00000 0.00019 0.00019 2.06283 A10 2.07695 -0.00001 0.00000 0.00009 0.00009 2.07704 A11 2.07478 -0.00004 0.00000 0.00000 0.00000 2.07477 A12 1.77856 -0.00002 0.00000 -0.00079 -0.00079 1.77777 A13 1.58093 -0.00001 0.00000 -0.00073 -0.00073 1.58021 A14 1.98627 0.00001 0.00000 0.00025 0.00025 1.98653 A15 1.75507 0.00004 0.00000 0.00028 0.00028 1.75535 A16 2.14068 0.00004 0.00000 -0.00009 -0.00009 2.14059 A17 1.75556 -0.00002 0.00000 -0.00027 -0.00027 1.75529 A18 1.77869 -0.00003 0.00000 -0.00110 -0.00110 1.77759 A19 1.49238 0.00000 0.00000 0.00023 0.00023 1.49261 A20 2.14160 0.00003 0.00000 -0.00128 -0.00128 2.14032 A21 1.58124 -0.00004 0.00000 -0.00122 -0.00122 1.58002 A22 1.98668 -0.00005 0.00000 -0.00028 -0.00028 1.98640 A23 2.07665 0.00002 0.00000 0.00055 0.00055 2.07720 A24 2.07390 0.00003 0.00000 0.00109 0.00109 2.07499 A25 1.27439 -0.00003 0.00000 0.00092 0.00092 1.27531 A26 2.10286 -0.00001 0.00000 0.00050 0.00050 2.10336 A27 2.06286 0.00000 0.00000 0.00004 0.00004 2.06290 A28 2.06262 0.00002 0.00000 -0.00001 -0.00001 2.06261 A29 1.77716 0.00000 0.00000 -0.00006 -0.00006 1.77711 A30 1.75479 0.00001 0.00000 0.00056 0.00056 1.75535 A31 1.68457 -0.00012 0.00000 -0.00087 -0.00087 1.68370 A32 2.07732 0.00001 0.00000 -0.00033 -0.00033 2.07699 A33 2.07441 0.00003 0.00000 0.00056 0.00056 2.07497 A34 1.98637 0.00001 0.00000 -0.00003 -0.00003 1.98634 D1 -3.10126 -0.00006 0.00000 -0.00172 -0.00172 -3.10298 D2 -0.31552 -0.00001 0.00000 -0.00059 -0.00059 -0.31610 D3 0.62584 -0.00009 0.00000 -0.00063 -0.00063 0.62521 D4 -2.87161 -0.00005 0.00000 0.00051 0.00051 -2.87110 D5 -1.19511 0.00002 0.00000 -0.00030 -0.00030 -1.19541 D6 1.59063 0.00007 0.00000 0.00083 0.00083 1.59146 D7 3.10646 -0.00003 0.00000 -0.00110 -0.00110 3.10537 D8 -1.03177 -0.00001 0.00000 -0.00126 -0.00126 -1.03303 D9 0.98860 -0.00003 0.00000 -0.00140 -0.00140 0.98721 D10 -1.15661 -0.00002 0.00000 -0.00089 -0.00089 -1.15751 D11 0.98834 0.00000 0.00000 -0.00106 -0.00106 0.98728 D12 3.00871 -0.00002 0.00000 -0.00119 -0.00119 3.00752 D13 0.96150 -0.00004 0.00000 -0.00093 -0.00093 0.96057 D14 3.10645 -0.00002 0.00000 -0.00109 -0.00109 3.10536 D15 -1.15636 -0.00004 0.00000 -0.00123 -0.00123 -1.15759 D16 3.10182 0.00006 0.00000 0.00036 0.00036 3.10218 D17 -0.62659 0.00000 0.00000 0.00108 0.00108 -0.62552 D18 1.19370 0.00003 0.00000 0.00050 0.00050 1.19420 D19 1.61519 0.00003 0.00000 0.00045 0.00045 1.61564 D20 0.31602 0.00002 0.00000 -0.00068 -0.00068 0.31534 D21 2.87079 -0.00004 0.00000 0.00003 0.00003 2.87082 D22 -1.59210 -0.00001 0.00000 -0.00054 -0.00054 -1.59264 D23 -1.17061 -0.00001 0.00000 -0.00060 -0.00060 -1.17121 D24 -3.10274 -0.00002 0.00000 -0.00070 -0.00070 -3.10343 D25 -0.95768 -0.00002 0.00000 -0.00060 -0.00060 -0.95828 D26 1.03530 -0.00002 0.00000 -0.00062 -0.00062 1.03468 D27 -3.10283 -0.00001 0.00000 -0.00052 -0.00052 -3.10335 D28 0.29859 -0.00003 0.00000 -0.00005 -0.00005 0.29854 D29 -1.45503 -0.00002 0.00000 0.00057 0.00057 -1.45446 D30 2.24575 -0.00003 0.00000 -0.00192 -0.00192 2.24383 D31 1.19380 0.00004 0.00000 0.00092 0.00092 1.19472 D32 -1.59182 0.00000 0.00000 -0.00074 -0.00074 -1.59256 D33 1.61555 0.00003 0.00000 0.00052 0.00052 1.61607 D34 -1.17007 -0.00001 0.00000 -0.00114 -0.00114 -1.17121 D35 3.10247 0.00001 0.00000 0.00009 0.00009 3.10257 D36 0.31685 -0.00003 0.00000 -0.00156 -0.00156 0.31529 D37 -0.62719 0.00001 0.00000 0.00247 0.00247 -0.62472 D38 2.87037 -0.00003 0.00000 0.00081 0.00081 2.87119 D39 -1.19508 0.00001 0.00000 -0.00071 -0.00071 -1.19579 D40 -3.10209 -0.00001 0.00000 -0.00122 -0.00122 -3.10331 D41 0.62610 -0.00012 0.00000 -0.00158 -0.00158 0.62452 D42 1.59058 0.00005 0.00000 0.00096 0.00096 1.59154 D43 -0.31642 0.00003 0.00000 0.00045 0.00045 -0.31597 D44 -2.87142 -0.00008 0.00000 0.00008 0.00008 -2.87133 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-4.973145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009085 -0.571528 -1.360543 2 1 0 2.075908 -1.133006 -2.275969 3 1 0 2.280199 0.462619 -1.465249 4 6 0 2.266882 -1.214027 -0.156011 5 6 0 2.145120 -0.531212 1.047626 6 1 0 2.232757 -2.289156 -0.136144 7 1 0 2.314878 -1.061983 1.968068 8 1 0 2.424621 0.505296 1.086624 9 6 0 0.149296 -0.231434 1.155024 10 1 0 0.083104 0.330871 2.070017 11 1 0 -0.121832 -1.265538 1.260859 12 6 0 -0.108065 0.409890 -0.050073 13 6 0 0.013445 -0.274140 -1.253213 14 1 0 -0.073858 1.484998 -0.071194 15 1 0 -0.157048 0.255671 -2.174071 16 1 0 -0.265617 -1.310782 -1.291266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074210 1.801395 0.000000 4 C 1.389303 2.130084 2.127305 0.000000 5 C 2.412345 3.378347 2.705640 1.389174 0.000000 6 H 2.121185 2.437239 3.056311 1.075853 2.121169 7 H 3.378418 4.251354 3.756765 2.130055 1.075988 8 H 2.705706 3.756683 2.556312 2.127227 1.074240 9 C 3.146832 4.036877 3.447939 2.677400 2.021068 10 H 4.036393 5.000180 4.164455 3.480057 2.457719 11 H 3.448797 4.166146 4.023424 2.777791 2.392441 12 C 2.676347 3.479207 2.776564 2.879010 2.677211 13 C 2.020529 2.457119 2.392895 2.676793 3.147060 14 H 3.198495 4.041840 2.920656 3.573653 3.200114 15 H 2.457279 2.631520 2.546651 3.479658 4.037140 16 H 2.392815 2.546367 3.107475 2.776997 3.448158 6 7 8 9 10 6 H 0.000000 7 H 2.437295 0.000000 8 H 3.056294 1.801486 0.000000 9 C 3.200335 2.457763 2.392604 0.000000 10 H 4.043847 2.632727 2.545621 1.076003 0.000000 11 H 2.922926 2.545414 3.106547 1.074282 1.801460 12 C 3.573752 3.479936 2.777711 1.389168 2.130157 13 C 3.198981 4.036576 3.449076 2.412444 3.378572 14 H 4.423678 4.043732 2.922799 2.121214 2.437505 15 H 4.042333 5.000395 4.166468 3.378460 4.251543 16 H 2.921197 4.164626 4.023664 2.705822 3.756974 11 12 13 14 15 11 H 0.000000 12 C 2.127390 0.000000 13 C 2.705869 1.389319 0.000000 14 H 3.056488 1.075860 2.121169 0.000000 15 H 3.756869 2.130153 1.075986 2.437265 0.000000 16 H 2.556572 2.127461 1.074220 3.056425 1.801363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975452 1.207192 -0.257231 2 1 0 -1.298215 2.127314 0.197663 3 1 0 -0.821327 1.278455 -1.317936 4 6 0 -1.412558 0.001807 0.277696 5 6 0 -0.978907 -1.205150 -0.256164 6 1 0 -1.804112 0.002871 1.279766 7 1 0 -1.303606 -2.124036 0.199873 8 1 0 -0.825252 -1.277854 -1.316868 9 6 0 0.976131 -1.207398 0.256221 10 1 0 1.298621 -2.127137 -0.199698 11 1 0 0.822084 -1.279788 1.316934 12 6 0 1.412348 -0.001452 -0.277819 13 6 0 0.978471 1.205045 0.257274 14 1 0 1.803763 -0.001268 -1.279951 15 1 0 1.303448 2.124403 -0.197608 16 1 0 0.824402 1.276782 1.317965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904615 4.0330912 2.4713895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7512889770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000009 -0.000105 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322342 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079175 -0.000042238 -0.000055530 2 1 0.000002773 -0.000004744 -0.000016945 3 1 -0.000025788 0.000034698 0.000004406 4 6 -0.000055545 -0.000032955 0.000054057 5 6 0.000099889 0.000011299 -0.000014243 6 1 0.000007934 -0.000001889 0.000004231 7 1 -0.000015549 0.000004925 0.000007769 8 1 -0.000027396 0.000008017 0.000000198 9 6 -0.000043688 -0.000039498 0.000005190 10 1 0.000017570 0.000006643 -0.000016486 11 1 0.000006958 0.000030672 -0.000029890 12 6 -0.000040671 0.000002664 0.000039368 13 6 0.000139254 0.000036498 -0.000019653 14 1 -0.000009446 -0.000005867 0.000014312 15 1 0.000011710 0.000012512 -0.000004220 16 1 0.000011170 -0.000020736 0.000027436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139254 RMS 0.000036584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104290 RMS 0.000018425 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06251 0.00497 0.01097 0.01327 0.01399 Eigenvalues --- 0.01674 0.01997 0.02317 0.02498 0.02676 Eigenvalues --- 0.02784 0.03503 0.03873 0.04722 0.05043 Eigenvalues --- 0.05422 0.06022 0.06158 0.06765 0.07065 Eigenvalues --- 0.07242 0.08620 0.09619 0.11395 0.13635 Eigenvalues --- 0.13862 0.14000 0.16311 0.31798 0.32128 Eigenvalues --- 0.36213 0.36961 0.38797 0.39030 0.39823 Eigenvalues --- 0.39859 0.40266 0.40369 0.40425 0.43775 Eigenvalues --- 0.48945 0.53903 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 A20 1 -0.51337 0.43444 -0.16228 -0.15447 -0.15166 D21 R10 R15 R12 D16 1 0.14572 0.14421 -0.14172 0.13986 -0.13725 RFO step: Lambda0=1.032617672D-07 Lambda=-4.71125966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090239 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00002 0.00000 0.00004 0.00004 2.03335 R2 2.02996 0.00003 0.00000 0.00004 0.00004 2.03000 R3 2.62540 0.00004 0.00000 -0.00012 -0.00012 2.62528 R4 3.81825 -0.00010 0.00000 0.00044 0.00044 3.81868 R5 2.62516 0.00001 0.00000 0.00018 0.00018 2.62533 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R7 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R8 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R9 3.81927 0.00002 0.00000 -0.00052 -0.00052 3.81874 R10 4.52106 -0.00001 0.00000 0.00020 0.00020 4.52126 R11 4.81014 0.00001 0.00000 0.00110 0.00110 4.81124 R12 4.52137 0.00000 0.00000 -0.00022 -0.00022 4.52115 R13 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R14 2.03010 -0.00003 0.00000 -0.00013 -0.00013 2.02997 R15 2.62515 -0.00003 0.00000 0.00017 0.00017 2.62532 R16 2.62543 0.00001 0.00000 -0.00019 -0.00019 2.62524 R17 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R18 2.03332 0.00001 0.00000 0.00000 0.00000 2.03332 R19 2.02998 0.00002 0.00000 0.00000 0.00000 2.02998 A1 1.98643 0.00000 0.00000 0.00009 0.00009 1.98652 A2 2.07691 0.00001 0.00000 0.00010 0.00010 2.07701 A3 1.75518 0.00001 0.00000 0.00018 0.00018 1.75536 A4 2.07475 0.00000 0.00000 0.00026 0.00026 2.07501 A5 1.68380 -0.00003 0.00000 -0.00108 -0.00108 1.68272 A6 1.77755 -0.00001 0.00000 0.00005 0.00005 1.77760 A7 2.10323 0.00000 0.00000 0.00001 0.00001 2.10324 A8 2.06267 0.00000 0.00000 0.00017 0.00017 2.06284 A9 2.06283 0.00000 0.00000 0.00001 0.00001 2.06283 A10 2.07704 -0.00001 0.00000 0.00010 0.00010 2.07714 A11 2.07477 0.00003 0.00000 0.00010 0.00010 2.07487 A12 1.77777 -0.00002 0.00000 -0.00033 -0.00033 1.77745 A13 1.58021 -0.00003 0.00000 -0.00100 -0.00100 1.57921 A14 1.98653 0.00000 0.00000 0.00002 0.00002 1.98655 A15 1.75535 -0.00001 0.00000 -0.00022 -0.00022 1.75513 A16 2.14059 -0.00001 0.00000 0.00021 0.00021 2.14079 A17 1.75529 0.00000 0.00000 -0.00020 -0.00020 1.75509 A18 1.77759 0.00000 0.00000 0.00002 0.00002 1.77761 A19 1.49261 0.00000 0.00000 0.00034 0.00034 1.49295 A20 2.14032 0.00000 0.00000 0.00056 0.00056 2.14088 A21 1.58002 -0.00001 0.00000 -0.00061 -0.00061 1.57942 A22 1.98640 0.00002 0.00000 0.00025 0.00025 1.98665 A23 2.07720 -0.00002 0.00000 -0.00004 -0.00004 2.07716 A24 2.07499 0.00000 0.00000 -0.00034 -0.00034 2.07465 A25 1.27531 0.00000 0.00000 -0.00090 -0.00090 1.27441 A26 2.10336 -0.00002 0.00000 -0.00030 -0.00030 2.10306 A27 2.06290 0.00000 0.00000 -0.00001 -0.00001 2.06289 A28 2.06261 0.00002 0.00000 0.00027 0.00027 2.06288 A29 1.77711 0.00005 0.00000 0.00077 0.00077 1.77787 A30 1.75535 -0.00002 0.00000 -0.00005 -0.00005 1.75530 A31 1.68370 -0.00003 0.00000 -0.00074 -0.00073 1.68297 A32 2.07699 0.00000 0.00000 0.00005 0.00005 2.07704 A33 2.07497 -0.00002 0.00000 -0.00037 -0.00037 2.07459 A34 1.98634 0.00002 0.00000 0.00031 0.00031 1.98665 D1 -3.10298 0.00000 0.00000 0.00037 0.00037 -3.10261 D2 -0.31610 0.00000 0.00000 0.00097 0.00097 -0.31514 D3 0.62521 -0.00002 0.00000 -0.00050 -0.00050 0.62471 D4 -2.87110 -0.00002 0.00000 0.00010 0.00010 -2.87100 D5 -1.19541 0.00001 0.00000 0.00067 0.00067 -1.19475 D6 1.59146 0.00002 0.00000 0.00126 0.00126 1.59272 D7 3.10537 -0.00001 0.00000 -0.00130 -0.00130 3.10406 D8 -1.03303 0.00000 0.00000 -0.00099 -0.00099 -1.03403 D9 0.98721 0.00001 0.00000 -0.00088 -0.00088 0.98633 D10 -1.15751 -0.00001 0.00000 -0.00145 -0.00145 -1.15896 D11 0.98728 0.00000 0.00000 -0.00114 -0.00114 0.98614 D12 3.00752 0.00001 0.00000 -0.00103 -0.00103 3.00649 D13 0.96057 -0.00002 0.00000 -0.00150 -0.00150 0.95908 D14 3.10536 -0.00001 0.00000 -0.00119 -0.00119 3.10417 D15 -1.15759 0.00000 0.00000 -0.00107 -0.00107 -1.15866 D16 3.10218 -0.00001 0.00000 0.00050 0.00050 3.10268 D17 -0.62552 0.00002 0.00000 0.00092 0.00092 -0.62460 D18 1.19420 0.00001 0.00000 0.00094 0.00094 1.19514 D19 1.61564 -0.00001 0.00000 0.00050 0.00050 1.61614 D20 0.31534 -0.00002 0.00000 -0.00013 -0.00013 0.31521 D21 2.87082 0.00002 0.00000 0.00029 0.00029 2.87111 D22 -1.59264 0.00000 0.00000 0.00031 0.00031 -1.59233 D23 -1.17121 -0.00001 0.00000 -0.00012 -0.00012 -1.17133 D24 -3.10343 -0.00002 0.00000 -0.00151 -0.00151 -3.10494 D25 -0.95828 -0.00003 0.00000 -0.00162 -0.00162 -0.95989 D26 1.03468 0.00000 0.00000 -0.00143 -0.00143 1.03325 D27 -3.10335 -0.00002 0.00000 -0.00153 -0.00153 -3.10488 D28 0.29854 0.00002 0.00000 0.00139 0.00139 0.29993 D29 -1.45446 0.00000 0.00000 0.00044 0.00044 -1.45402 D30 2.24383 0.00000 0.00000 0.00067 0.00067 2.24450 D31 1.19472 -0.00001 0.00000 0.00021 0.00021 1.19493 D32 -1.59256 -0.00001 0.00000 0.00028 0.00028 -1.59227 D33 1.61607 -0.00001 0.00000 -0.00009 -0.00009 1.61598 D34 -1.17121 -0.00001 0.00000 -0.00001 -0.00002 -1.17122 D35 3.10257 -0.00002 0.00000 -0.00004 -0.00004 3.10253 D36 0.31529 -0.00001 0.00000 0.00004 0.00004 0.31533 D37 -0.62472 -0.00001 0.00000 -0.00020 -0.00020 -0.62492 D38 2.87119 0.00000 0.00000 -0.00012 -0.00012 2.87107 D39 -1.19579 0.00001 0.00000 0.00120 0.00120 -1.19459 D40 -3.10331 0.00000 0.00000 0.00074 0.00074 -3.10257 D41 0.62452 0.00000 0.00000 0.00067 0.00067 0.62519 D42 1.59154 0.00000 0.00000 0.00107 0.00107 1.59261 D43 -0.31597 -0.00001 0.00000 0.00060 0.00060 -0.31537 D44 -2.87133 -0.00001 0.00000 0.00053 0.00053 -2.87080 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-1.839239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009240 -0.572459 -1.360685 2 1 0 2.075597 -1.134558 -2.275792 3 1 0 2.280122 0.461693 -1.466159 4 6 0 2.266788 -1.214215 -0.155780 5 6 0 2.145139 -0.530548 1.047492 6 1 0 2.232966 -2.289339 -0.135162 7 1 0 2.315141 -1.060567 1.968324 8 1 0 2.424080 0.506122 1.085732 9 6 0 0.149391 -0.232127 1.154896 10 1 0 0.082975 0.329442 2.070298 11 1 0 -0.121557 -1.266323 1.259613 12 6 0 -0.108267 0.410092 -0.049764 13 6 0 0.013655 -0.273214 -1.253159 14 1 0 -0.074463 1.485214 -0.070028 15 1 0 -0.156321 0.257114 -2.173812 16 1 0 -0.265609 -1.309789 -1.291530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074231 1.801486 0.000000 4 C 1.389237 2.130105 2.127425 0.000000 5 C 2.412373 3.378443 2.705773 1.389267 0.000000 6 H 2.121235 2.437331 3.056461 1.075854 2.121257 7 H 3.378480 4.251514 3.756884 2.130202 1.075989 8 H 2.705622 3.756743 2.556335 2.127358 1.074223 9 C 3.146906 4.036616 3.448381 2.676890 2.020793 10 H 4.036777 5.000233 4.165510 3.479560 2.457282 11 H 3.447856 4.164606 4.022927 2.776733 2.392546 12 C 2.677267 3.480001 2.777272 2.879323 2.677053 13 C 2.020760 2.457498 2.392139 2.677000 3.146814 14 H 3.200256 4.043682 2.922474 3.574315 3.199810 15 H 2.457442 2.632225 2.545364 3.479758 4.036574 16 H 2.392358 2.545727 3.106347 2.777067 3.448181 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.056421 1.801485 0.000000 9 C 3.199633 2.457326 2.392490 0.000000 10 H 4.042836 2.631556 2.545851 1.075979 0.000000 11 H 2.921599 2.545998 3.106777 1.074216 1.801529 12 C 3.574296 3.479716 2.776933 1.389259 2.130198 13 C 3.200002 4.036671 3.447887 2.412227 3.378367 14 H 4.424446 4.043029 2.921835 2.121276 2.437538 15 H 4.043415 5.000170 4.164745 3.378330 4.251466 16 H 2.922256 4.165217 4.022852 2.705288 3.756392 11 12 13 14 15 11 H 0.000000 12 C 2.127208 0.000000 13 C 2.705285 1.389219 0.000000 14 H 3.056324 1.075844 2.121234 0.000000 15 H 3.756392 2.130092 1.075984 2.437384 0.000000 16 H 2.555577 2.127142 1.074220 3.056248 1.801541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 1.205891 -0.256575 2 1 0 -1.301774 2.125226 0.199054 3 1 0 -0.823345 1.278199 -1.317192 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300074 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301466 -2.125387 -0.198150 11 1 0 0.823188 -1.277317 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300193 2.126079 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908618 4.0327992 2.4713472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7520505989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000060 -0.000757 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322406 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044957 0.000013766 -0.000018044 2 1 -0.000007016 0.000008558 0.000002867 3 1 0.000025578 -0.000003793 0.000018276 4 6 0.000016934 0.000029588 0.000022448 5 6 -0.000056622 -0.000019545 -0.000006134 6 1 -0.000007719 0.000005178 0.000000136 7 1 0.000007378 -0.000003386 -0.000003376 8 1 0.000004705 0.000007089 -0.000007643 9 6 0.000025072 0.000018314 -0.000001637 10 1 -0.000013823 -0.000000676 0.000006549 11 1 0.000005445 -0.000016024 0.000016525 12 6 0.000055539 0.000010408 0.000024879 13 6 -0.000021763 -0.000028094 -0.000026252 14 1 0.000009016 0.000004570 0.000003496 15 1 0.000001345 -0.000011356 -0.000010877 16 1 0.000000887 -0.000014597 -0.000021215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056622 RMS 0.000019261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046247 RMS 0.000011415 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06491 0.00278 0.01078 0.01321 0.01418 Eigenvalues --- 0.01493 0.01947 0.02327 0.02532 0.02669 Eigenvalues --- 0.02822 0.03511 0.04016 0.04833 0.05051 Eigenvalues --- 0.05517 0.06039 0.06156 0.06772 0.07101 Eigenvalues --- 0.07243 0.08616 0.09092 0.11394 0.13638 Eigenvalues --- 0.13859 0.14006 0.16313 0.31807 0.32110 Eigenvalues --- 0.36210 0.36966 0.38797 0.39029 0.39810 Eigenvalues --- 0.39858 0.40265 0.40363 0.40412 0.43779 Eigenvalues --- 0.48941 0.53876 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 R15 1 -0.54982 0.40926 -0.15312 -0.15146 -0.14170 A20 D21 R3 R10 D16 1 -0.14086 0.14056 0.14005 0.13660 -0.13589 RFO step: Lambda0=7.256529405D-10 Lambda=-1.55845092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020989 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R2 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R3 2.62528 0.00001 0.00000 0.00003 0.00003 2.62531 R4 3.81868 -0.00002 0.00000 -0.00055 -0.00055 3.81814 R5 2.62533 -0.00002 0.00000 -0.00002 -0.00002 2.62532 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03332 R8 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R9 3.81874 -0.00002 0.00000 -0.00061 -0.00061 3.81813 R10 4.52126 0.00000 0.00000 -0.00041 -0.00041 4.52084 R11 4.81124 -0.00001 0.00000 -0.00029 -0.00029 4.81095 R12 4.52115 -0.00001 0.00000 -0.00021 -0.00021 4.52094 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R15 2.62532 0.00000 0.00000 0.00000 0.00000 2.62532 R16 2.62524 0.00005 0.00000 0.00009 0.00009 2.62533 R17 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R19 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 A1 1.98652 0.00000 0.00000 0.00004 0.00004 1.98655 A2 2.07701 0.00001 0.00000 0.00007 0.00007 2.07709 A3 1.75536 -0.00002 0.00000 -0.00019 -0.00019 1.75517 A4 2.07501 -0.00002 0.00000 -0.00038 -0.00038 2.07463 A5 1.68272 0.00002 0.00000 0.00055 0.00055 1.68327 A6 1.77760 0.00001 0.00000 0.00012 0.00012 1.77773 A7 2.10324 0.00000 0.00000 -0.00008 -0.00008 2.10316 A8 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A9 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A10 2.07714 0.00000 0.00000 -0.00003 -0.00003 2.07712 A11 2.07487 -0.00002 0.00000 -0.00014 -0.00014 2.07473 A12 1.77745 0.00000 0.00000 0.00004 0.00004 1.77749 A13 1.57921 0.00001 0.00000 0.00010 0.00010 1.57930 A14 1.98655 0.00000 0.00000 -0.00005 -0.00005 1.98650 A15 1.75513 0.00001 0.00000 0.00015 0.00015 1.75529 A16 2.14079 0.00001 0.00000 0.00023 0.00023 2.14103 A17 1.75509 0.00000 0.00000 0.00016 0.00016 1.75525 A18 1.77761 -0.00001 0.00000 -0.00011 -0.00011 1.77750 A19 1.49295 0.00000 0.00000 0.00012 0.00012 1.49307 A20 2.14088 0.00001 0.00000 0.00007 0.00007 2.14095 A21 1.57942 -0.00001 0.00000 -0.00011 -0.00011 1.57931 A22 1.98665 -0.00001 0.00000 -0.00015 -0.00015 1.98650 A23 2.07716 0.00001 0.00000 -0.00005 -0.00005 2.07711 A24 2.07465 0.00001 0.00000 0.00014 0.00014 2.07479 A25 1.27441 0.00000 0.00000 -0.00002 -0.00002 1.27438 A26 2.10306 0.00002 0.00000 0.00020 0.00020 2.10326 A27 2.06289 -0.00001 0.00000 -0.00008 -0.00008 2.06280 A28 2.06288 -0.00001 0.00000 -0.00008 -0.00008 2.06279 A29 1.77787 -0.00003 0.00000 -0.00030 -0.00030 1.77757 A30 1.75530 0.00000 0.00000 -0.00009 -0.00009 1.75521 A31 1.68297 0.00001 0.00000 0.00008 0.00008 1.68304 A32 2.07704 0.00001 0.00000 0.00002 0.00002 2.07705 A33 2.07459 0.00002 0.00000 0.00031 0.00031 2.07490 A34 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -3.10261 -0.00001 0.00000 0.00005 0.00005 -3.10256 D2 -0.31514 0.00000 0.00000 -0.00021 -0.00021 -0.31535 D3 0.62471 0.00001 0.00000 0.00054 0.00054 0.62525 D4 -2.87100 0.00001 0.00000 0.00027 0.00027 -2.87073 D5 -1.19475 -0.00002 0.00000 -0.00007 -0.00007 -1.19481 D6 1.59272 -0.00002 0.00000 -0.00033 -0.00033 1.59239 D7 3.10406 0.00000 0.00000 0.00010 0.00010 3.10417 D8 -1.03403 0.00000 0.00000 -0.00002 -0.00002 -1.03405 D9 0.98633 -0.00001 0.00000 -0.00017 -0.00017 0.98616 D10 -1.15896 0.00001 0.00000 0.00024 0.00024 -1.15871 D11 0.98614 0.00001 0.00000 0.00012 0.00012 0.98625 D12 3.00649 0.00000 0.00000 -0.00003 -0.00003 3.00646 D13 0.95908 0.00000 0.00000 0.00005 0.00005 0.95912 D14 3.10417 0.00000 0.00000 -0.00008 -0.00008 3.10409 D15 -1.15866 -0.00001 0.00000 -0.00022 -0.00022 -1.15888 D16 3.10268 0.00001 0.00000 0.00013 0.00013 3.10281 D17 -0.62460 0.00000 0.00000 -0.00027 -0.00027 -0.62487 D18 1.19514 0.00000 0.00000 -0.00007 -0.00007 1.19507 D19 1.61614 0.00001 0.00000 0.00003 0.00003 1.61616 D20 0.31521 0.00001 0.00000 0.00040 0.00040 0.31561 D21 2.87111 -0.00001 0.00000 0.00000 0.00000 2.87111 D22 -1.59233 0.00000 0.00000 0.00019 0.00019 -1.59214 D23 -1.17133 0.00001 0.00000 0.00029 0.00029 -1.17104 D24 -3.10494 0.00001 0.00000 0.00011 0.00011 -3.10483 D25 -0.95989 0.00001 0.00000 0.00008 0.00008 -0.95981 D26 1.03325 0.00000 0.00000 0.00007 0.00007 1.03332 D27 -3.10488 0.00001 0.00000 0.00004 0.00004 -3.10484 D28 0.29993 -0.00001 0.00000 -0.00011 -0.00011 0.29981 D29 -1.45402 -0.00001 0.00000 -0.00020 -0.00020 -1.45422 D30 2.24450 -0.00001 0.00000 -0.00009 -0.00009 2.24441 D31 1.19493 0.00001 0.00000 0.00020 0.00020 1.19513 D32 -1.59227 0.00000 0.00000 0.00012 0.00012 -1.59216 D33 1.61598 0.00001 0.00000 0.00022 0.00022 1.61620 D34 -1.17122 0.00000 0.00000 0.00014 0.00014 -1.17109 D35 3.10253 0.00001 0.00000 0.00030 0.00030 3.10283 D36 0.31533 0.00000 0.00000 0.00021 0.00021 0.31554 D37 -0.62492 0.00001 0.00000 0.00015 0.00015 -0.62477 D38 2.87107 0.00000 0.00000 0.00007 0.00007 2.87113 D39 -1.19459 -0.00001 0.00000 -0.00019 -0.00019 -1.19478 D40 -3.10257 0.00000 0.00000 0.00012 0.00012 -3.10245 D41 0.62519 -0.00001 0.00000 -0.00017 -0.00017 0.62501 D42 1.59261 -0.00001 0.00000 -0.00010 -0.00010 1.59251 D43 -0.31537 0.00001 0.00000 0.00020 0.00020 -0.31517 D44 -2.87080 -0.00001 0.00000 -0.00009 -0.00009 -2.87089 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-7.756100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0208 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R11 R(7,11) 2.546 -DE/DX = 0.0 ! ! R12 R(8,9) 2.3925 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0041 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5746 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8896 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4125 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8492 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5066 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.192 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1916 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0115 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8814 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8402 -DE/DX = 0.0 ! ! A13 A(4,5,11) 90.4819 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8207 -DE/DX = 0.0 ! ! A15 A(7,5,9) 100.5618 -DE/DX = 0.0 ! ! A16 A(8,5,11) 122.6585 -DE/DX = 0.0 ! ! A17 A(5,9,10) 100.5592 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8497 -DE/DX = 0.0 ! ! A19 A(8,9,10) 85.5398 -DE/DX = 0.0 ! ! A20 A(8,9,11) 122.6633 -DE/DX = 0.0 ! ! A21 A(8,9,12) 90.4939 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8264 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0125 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8686 -DE/DX = 0.0 ! ! A25 A(7,11,9) 73.0181 -DE/DX = 0.0 ! ! A26 A(9,12,13) 120.4963 -DE/DX = 0.0 ! ! A27 A(9,12,14) 118.1947 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1941 -DE/DX = 0.0 ! ! A29 A(1,13,12) 101.8647 -DE/DX = 0.0 ! ! A30 A(1,13,15) 100.5715 -DE/DX = 0.0 ! ! A31 A(1,13,16) 96.4268 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0055 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8654 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7662 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.056 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7934 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4964 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4539 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2563 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8498 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2455 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5124 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.4033 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5014 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2593 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.951 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8557 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3864 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7704 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.7871 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4765 -DE/DX = 0.0 ! ! D19 D(1,4,5,11) 92.598 -DE/DX = 0.0 ! ! D20 D(6,4,5,7) 18.0601 -DE/DX = 0.0 ! ! D21 D(6,4,5,8) 164.5026 -DE/DX = 0.0 ! ! D22 D(6,4,5,9) -91.2338 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) -67.1123 -DE/DX = 0.0 ! ! D24 D(4,5,9,10) -177.9002 -DE/DX = 0.0 ! ! D25 D(4,5,9,12) -54.9979 -DE/DX = 0.0 ! ! D26 D(7,5,9,10) 59.2009 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8967 -DE/DX = 0.0 ! ! D28 D(8,9,11,7) 17.1845 -DE/DX = 0.0 ! ! D29 D(10,9,11,7) -83.3091 -DE/DX = 0.0 ! ! D30 D(12,9,11,7) 128.6003 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4642 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2306 -DE/DX = 0.0 ! ! D33 D(8,9,12,13) 92.5887 -DE/DX = 0.0 ! ! D34 D(8,9,12,14) -67.1061 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 177.7617 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) 18.0669 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) -35.8052 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 164.5 -DE/DX = 0.0 ! ! D39 D(9,12,13,1) -68.4449 -DE/DX = 0.0 ! ! D40 D(9,12,13,15) -177.7643 -DE/DX = 0.0 ! ! D41 D(9,12,13,16) 35.8205 -DE/DX = 0.0 ! ! D42 D(14,12,13,1) 91.25 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) -18.0694 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) -164.4845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009240 -0.572459 -1.360685 2 1 0 2.075597 -1.134558 -2.275792 3 1 0 2.280122 0.461693 -1.466159 4 6 0 2.266788 -1.214215 -0.155780 5 6 0 2.145139 -0.530548 1.047492 6 1 0 2.232966 -2.289339 -0.135162 7 1 0 2.315141 -1.060567 1.968324 8 1 0 2.424080 0.506122 1.085732 9 6 0 0.149391 -0.232127 1.154896 10 1 0 0.082975 0.329442 2.070298 11 1 0 -0.121557 -1.266323 1.259613 12 6 0 -0.108267 0.410092 -0.049764 13 6 0 0.013655 -0.273214 -1.253159 14 1 0 -0.074463 1.485214 -0.070028 15 1 0 -0.156321 0.257114 -2.173812 16 1 0 -0.265609 -1.309789 -1.291530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074231 1.801486 0.000000 4 C 1.389237 2.130105 2.127425 0.000000 5 C 2.412373 3.378443 2.705773 1.389267 0.000000 6 H 2.121235 2.437331 3.056461 1.075854 2.121257 7 H 3.378480 4.251514 3.756884 2.130202 1.075989 8 H 2.705622 3.756743 2.556335 2.127358 1.074223 9 C 3.146906 4.036616 3.448381 2.676890 2.020793 10 H 4.036777 5.000233 4.165510 3.479560 2.457282 11 H 3.447856 4.164606 4.022927 2.776733 2.392546 12 C 2.677267 3.480001 2.777272 2.879323 2.677053 13 C 2.020760 2.457498 2.392139 2.677000 3.146814 14 H 3.200256 4.043682 2.922474 3.574315 3.199810 15 H 2.457442 2.632225 2.545364 3.479758 4.036574 16 H 2.392358 2.545727 3.106347 2.777067 3.448181 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.056421 1.801485 0.000000 9 C 3.199633 2.457326 2.392490 0.000000 10 H 4.042836 2.631556 2.545851 1.075979 0.000000 11 H 2.921599 2.545998 3.106777 1.074216 1.801529 12 C 3.574296 3.479716 2.776933 1.389259 2.130198 13 C 3.200002 4.036671 3.447887 2.412227 3.378367 14 H 4.424446 4.043029 2.921835 2.121276 2.437538 15 H 4.043415 5.000170 4.164745 3.378330 4.251466 16 H 2.922256 4.165217 4.022852 2.705288 3.756392 11 12 13 14 15 11 H 0.000000 12 C 2.127208 0.000000 13 C 2.705285 1.389219 0.000000 14 H 3.056324 1.075844 2.121234 0.000000 15 H 3.756392 2.130092 1.075984 2.437384 0.000000 16 H 2.555577 2.127142 1.074220 3.056248 1.801541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 1.205891 -0.256575 2 1 0 -1.301774 2.125226 0.199054 3 1 0 -0.823345 1.278199 -1.317192 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300074 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301466 -2.125387 -0.198150 11 1 0 0.823188 -1.277317 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300193 2.126079 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908618 4.0327992 2.4713472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03227 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65471 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33703 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20667 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34107 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88003 0.88840 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98266 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12136 1.14688 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28954 1.29579 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48860 1.61267 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95822 2.00044 2.28243 2.30792 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372955 0.387649 0.397085 0.438459 -0.112827 -0.042370 2 H 0.387649 0.471787 -0.024079 -0.044500 0.003385 -0.002378 3 H 0.397085 -0.024079 0.474346 -0.049709 0.000556 0.002273 4 C 0.438459 -0.044500 -0.049709 5.303647 0.438444 0.407689 5 C -0.112827 0.003385 0.000556 0.438444 5.372970 -0.042368 6 H -0.042370 -0.002378 0.002273 0.407689 -0.042368 0.468689 7 H 0.003384 -0.000062 -0.000042 -0.044483 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001852 -0.049724 0.397084 0.002273 9 C -0.018450 0.000187 0.000461 -0.055768 0.093351 0.000216 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010549 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006388 -0.020981 0.000397 12 C -0.055729 0.001082 -0.006379 -0.052596 -0.055756 0.000010 13 C 0.093320 -0.010535 -0.020998 -0.055760 -0.018455 0.000217 14 H 0.000217 -0.000016 0.000397 0.000009 0.000215 0.000004 15 H -0.010544 -0.000291 -0.000563 0.001082 0.000187 -0.000016 16 H -0.020992 -0.000563 0.000959 -0.006386 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018450 0.000187 0.000460 -0.055729 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001852 0.000461 -0.000011 -0.000005 -0.006379 4 C -0.044483 -0.049724 -0.055768 0.001082 -0.006388 -0.052596 5 C 0.387640 0.397084 0.093351 -0.010549 -0.020981 -0.055756 6 H -0.002377 0.002273 0.000216 -0.000016 0.000397 0.000010 7 H 0.471760 -0.024076 -0.010544 -0.000291 -0.000561 0.001082 8 H -0.024076 0.474351 -0.020978 -0.000562 0.000958 -0.006381 9 C -0.010544 -0.020978 5.372991 0.387644 0.397087 0.438448 10 H -0.000291 -0.000562 0.387644 0.471749 -0.024069 -0.044478 11 H -0.000561 0.000958 0.397087 -0.024069 0.474385 -0.049750 12 C 0.001082 -0.006381 0.438448 -0.044478 -0.049750 5.303700 13 C 0.000187 0.000461 -0.112880 0.003386 0.000556 0.438443 14 H -0.000016 0.000397 -0.042368 -0.002377 0.002274 0.407688 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044493 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001857 -0.049758 13 14 15 16 1 C 0.093320 0.000217 -0.010544 -0.020992 2 H -0.010535 -0.000016 -0.000291 -0.000563 3 H -0.020998 0.000397 -0.000563 0.000959 4 C -0.055760 0.000009 0.001082 -0.006386 5 C -0.018455 0.000215 0.000187 0.000460 6 H 0.000217 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112880 -0.042368 0.003387 0.000554 10 H 0.003386 -0.002377 -0.000062 -0.000042 11 H 0.000556 0.002274 -0.000042 0.001857 12 C 0.438443 0.407688 -0.044493 -0.049758 13 C 5.373039 -0.042373 0.387655 0.397092 14 H -0.042373 0.468725 -0.002379 0.002275 15 H 0.387655 -0.002379 0.471775 -0.024069 16 H 0.397092 0.002275 -0.024069 0.474399 Mulliken charges: 1 1 C -0.433362 2 H 0.218387 3 H 0.223857 4 C -0.225100 5 C -0.433358 6 H 0.207360 7 H 0.218410 8 H 0.223845 9 C -0.433338 10 H 0.218410 11 H 0.223832 12 C -0.225134 13 C -0.433355 14 H 0.207327 15 H 0.218385 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017740 5 C 0.008898 9 C 0.008905 12 C -0.017807 13 C 0.008863 Electronic spatial extent (au): = 569.9334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3731 YY= -35.6426 ZZ= -36.8763 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0041 ZZZ= 0.0003 XYY= -0.0009 XXY= -0.0003 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0023 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7211 YYYY= -308.2117 ZZZZ= -86.4939 XXXY= -0.0209 XXXZ= -13.2472 YYYX= -0.0065 YYYZ= -0.0050 ZZZX= -2.6559 ZZZY= -0.0017 XXYY= -111.4944 XXZZ= -73.4744 YYZZ= -68.8226 XXYZ= -0.0014 YYXZ= -4.0272 ZZXY= -0.0005 N-N= 2.317520505989D+02 E-N=-1.001844929145D+03 KE= 2.312266371588D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP62|FTS|RHF|3-21G|C6H10|DA1111|17-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.0092399947,-0.5724592102,-1.3606854081|H,2.0755 973417,-1.1345575551,-2.2757917947|H,2.2801220723,0.4616930725,-1.4661 592802|C,2.2667880961,-1.2142146079,-0.1557799429|C,2.1451393173,-0.53 05477363,1.0474920379|H,2.2329655018,-2.289339155,-0.1351620897|H,2.31 51411736,-1.060566681,1.9683237259|H,2.4240797373,0.5061221223,1.08573 24614|C,0.1493906975,-0.2321273355,1.1548959134|H,0.0829749229,0.32944 16967,2.0702980011|H,-0.1215574748,-1.2663228809,1.2596131571|C,-0.108 266884,0.4100924549,-0.0497643513|C,0.013654924,-0.2732140749,-1.25315 85236|H,-0.0744634033,1.4852140878,-0.0700276147|H,-0.1563206271,0.257 1137166,-2.1738122302|H,-0.2656094599,-1.309789274,-1.2915301015||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=3.952e-009|RMSF=1. 926e-005|Dipole=0.0001549,-0.0000849,0.0002009|Quadrupole=-4.2272894,1 .7775061,2.4497833,0.9809783,0.3607613,-0.043604|PG=C01 [X(C6H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 19:50:51 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0092399947,-0.5724592102,-1.3606854081 H,0,2.0755973417,-1.1345575551,-2.2757917947 H,0,2.2801220723,0.4616930725,-1.4661592802 C,0,2.2667880961,-1.2142146079,-0.1557799429 C,0,2.1451393173,-0.5305477363,1.0474920379 H,0,2.2329655018,-2.289339155,-0.1351620897 H,0,2.3151411736,-1.060566681,1.9683237259 H,0,2.4240797373,0.5061221223,1.0857324614 C,0,0.1493906975,-0.2321273355,1.1548959134 H,0,0.0829749229,0.3294416967,2.0702980011 H,0,-0.1215574748,-1.2663228809,1.2596131571 C,0,-0.108266884,0.4100924549,-0.0497643513 C,0,0.013654924,-0.2732140749,-1.2531585236 H,0,-0.0744634033,1.4852140878,-0.0700276147 H,0,-0.1563206271,0.2571137166,-2.1738122302 H,0,-0.2656094599,-1.309789274,-1.2915301015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3925 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.546 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.3925 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0041 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5746 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8896 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4125 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8492 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5066 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.192 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1916 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0115 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8814 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8402 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 90.4819 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8207 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 100.5618 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 122.6585 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 100.5592 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8497 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 85.5398 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 122.6633 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 90.4939 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8264 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0125 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8686 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 73.0181 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 120.4963 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 118.1947 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1941 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 101.8647 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 100.5715 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 96.4268 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 119.0055 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 118.8654 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7662 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.056 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7934 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4964 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4539 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2563 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8498 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2455 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5124 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.4033 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5014 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2593 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.951 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8557 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3864 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7704 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.7871 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4765 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) 92.598 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) 18.0601 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) 164.5026 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) -91.2338 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,11) -67.1123 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,10) -177.9002 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) -54.9979 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,10) 59.2009 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8967 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,7) 17.1845 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,7) -83.3091 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,7) 128.6003 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4642 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.2306 calculate D2E/DX2 analytically ! ! D33 D(8,9,12,13) 92.5887 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,14) -67.1061 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 177.7617 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 18.0669 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) -35.8052 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 164.5 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) -68.4449 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) -177.7643 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) 35.8205 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) 91.25 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) -18.0694 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) -164.4845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009240 -0.572459 -1.360685 2 1 0 2.075597 -1.134558 -2.275792 3 1 0 2.280122 0.461693 -1.466159 4 6 0 2.266788 -1.214215 -0.155780 5 6 0 2.145139 -0.530548 1.047492 6 1 0 2.232966 -2.289339 -0.135162 7 1 0 2.315141 -1.060567 1.968324 8 1 0 2.424080 0.506122 1.085732 9 6 0 0.149391 -0.232127 1.154896 10 1 0 0.082975 0.329442 2.070298 11 1 0 -0.121557 -1.266323 1.259613 12 6 0 -0.108267 0.410092 -0.049764 13 6 0 0.013655 -0.273214 -1.253159 14 1 0 -0.074463 1.485214 -0.070028 15 1 0 -0.156321 0.257114 -2.173812 16 1 0 -0.265609 -1.309789 -1.291530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074231 1.801486 0.000000 4 C 1.389237 2.130105 2.127425 0.000000 5 C 2.412373 3.378443 2.705773 1.389267 0.000000 6 H 2.121235 2.437331 3.056461 1.075854 2.121257 7 H 3.378480 4.251514 3.756884 2.130202 1.075989 8 H 2.705622 3.756743 2.556335 2.127358 1.074223 9 C 3.146906 4.036616 3.448381 2.676890 2.020793 10 H 4.036777 5.000233 4.165510 3.479560 2.457282 11 H 3.447856 4.164606 4.022927 2.776733 2.392546 12 C 2.677267 3.480001 2.777272 2.879323 2.677053 13 C 2.020760 2.457498 2.392139 2.677000 3.146814 14 H 3.200256 4.043682 2.922474 3.574315 3.199810 15 H 2.457442 2.632225 2.545364 3.479758 4.036574 16 H 2.392358 2.545727 3.106347 2.777067 3.448181 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.056421 1.801485 0.000000 9 C 3.199633 2.457326 2.392490 0.000000 10 H 4.042836 2.631556 2.545851 1.075979 0.000000 11 H 2.921599 2.545998 3.106777 1.074216 1.801529 12 C 3.574296 3.479716 2.776933 1.389259 2.130198 13 C 3.200002 4.036671 3.447887 2.412227 3.378367 14 H 4.424446 4.043029 2.921835 2.121276 2.437538 15 H 4.043415 5.000170 4.164745 3.378330 4.251466 16 H 2.922256 4.165217 4.022852 2.705288 3.756392 11 12 13 14 15 11 H 0.000000 12 C 2.127208 0.000000 13 C 2.705285 1.389219 0.000000 14 H 3.056324 1.075844 2.121234 0.000000 15 H 3.756392 2.130092 1.075984 2.437384 0.000000 16 H 2.555577 2.127142 1.074220 3.056248 1.801541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 1.205891 -0.256575 2 1 0 -1.301774 2.125226 0.199054 3 1 0 -0.823345 1.278199 -1.317192 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300074 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301466 -2.125387 -0.198150 11 1 0 0.823188 -1.277317 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300193 2.126079 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908618 4.0327992 2.4713472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7520505989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322406 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.25D-12 8.87D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-13 1.63D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.92D-14 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.94D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03227 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65471 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33703 -0.28110 Alpha virt. eigenvalues -- 0.14419 0.20667 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34107 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88003 0.88840 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98266 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12136 1.14688 1.20024 Alpha virt. eigenvalues -- 1.26117 1.28954 1.29579 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48860 1.61267 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95822 2.00044 2.28243 2.30792 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372956 0.387649 0.397085 0.438459 -0.112827 -0.042370 2 H 0.387649 0.471787 -0.024079 -0.044500 0.003385 -0.002378 3 H 0.397085 -0.024079 0.474346 -0.049709 0.000556 0.002273 4 C 0.438459 -0.044500 -0.049709 5.303647 0.438444 0.407689 5 C -0.112827 0.003385 0.000556 0.438444 5.372970 -0.042368 6 H -0.042370 -0.002378 0.002273 0.407689 -0.042368 0.468689 7 H 0.003384 -0.000062 -0.000042 -0.044483 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001852 -0.049724 0.397084 0.002273 9 C -0.018450 0.000187 0.000461 -0.055768 0.093351 0.000216 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010549 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006388 -0.020981 0.000397 12 C -0.055729 0.001082 -0.006379 -0.052596 -0.055756 0.000010 13 C 0.093320 -0.010535 -0.020998 -0.055760 -0.018455 0.000217 14 H 0.000217 -0.000016 0.000397 0.000009 0.000215 0.000004 15 H -0.010544 -0.000291 -0.000563 0.001082 0.000187 -0.000016 16 H -0.020992 -0.000563 0.000959 -0.006386 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018450 0.000187 0.000460 -0.055729 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001852 0.000461 -0.000011 -0.000005 -0.006379 4 C -0.044483 -0.049724 -0.055768 0.001082 -0.006388 -0.052596 5 C 0.387640 0.397084 0.093351 -0.010549 -0.020981 -0.055756 6 H -0.002377 0.002273 0.000216 -0.000016 0.000397 0.000010 7 H 0.471760 -0.024076 -0.010544 -0.000291 -0.000561 0.001082 8 H -0.024076 0.474351 -0.020978 -0.000562 0.000958 -0.006381 9 C -0.010544 -0.020978 5.372991 0.387644 0.397087 0.438448 10 H -0.000291 -0.000562 0.387644 0.471749 -0.024069 -0.044478 11 H -0.000561 0.000958 0.397087 -0.024069 0.474385 -0.049750 12 C 0.001082 -0.006381 0.438448 -0.044478 -0.049750 5.303700 13 C 0.000187 0.000461 -0.112880 0.003386 0.000556 0.438443 14 H -0.000016 0.000397 -0.042368 -0.002377 0.002274 0.407688 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044493 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001857 -0.049758 13 14 15 16 1 C 0.093320 0.000217 -0.010544 -0.020992 2 H -0.010535 -0.000016 -0.000291 -0.000563 3 H -0.020998 0.000397 -0.000563 0.000959 4 C -0.055760 0.000009 0.001082 -0.006386 5 C -0.018455 0.000215 0.000187 0.000460 6 H 0.000217 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112880 -0.042368 0.003387 0.000554 10 H 0.003386 -0.002377 -0.000062 -0.000042 11 H 0.000556 0.002274 -0.000042 0.001857 12 C 0.438443 0.407688 -0.044493 -0.049758 13 C 5.373039 -0.042373 0.387655 0.397092 14 H -0.042373 0.468725 -0.002379 0.002275 15 H 0.387655 -0.002379 0.471775 -0.024069 16 H 0.397092 0.002275 -0.024069 0.474399 Mulliken charges: 1 1 C -0.433362 2 H 0.218387 3 H 0.223857 4 C -0.225100 5 C -0.433358 6 H 0.207360 7 H 0.218410 8 H 0.223845 9 C -0.433338 10 H 0.218410 11 H 0.223832 12 C -0.225134 13 C -0.433355 14 H 0.207327 15 H 0.218385 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017740 5 C 0.008897 9 C 0.008905 12 C -0.017807 13 C 0.008863 APT charges: 1 1 C 0.084070 2 H 0.017978 3 H -0.009675 4 C -0.212228 5 C 0.084062 6 H 0.027447 7 H 0.018009 8 H -0.009692 9 C 0.084234 10 H 0.017998 11 H -0.009723 12 C -0.212379 13 C 0.084209 14 H 0.027444 15 H 0.017969 16 H -0.009725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092373 4 C -0.184780 5 C 0.092379 9 C 0.092510 12 C -0.184934 13 C 0.092453 Electronic spatial extent (au): = 569.9334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3731 YY= -35.6426 ZZ= -36.8763 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= -0.0031 XZ= -2.0265 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0041 ZZZ= 0.0003 XYY= -0.0009 XXY= -0.0003 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0023 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7211 YYYY= -308.2117 ZZZZ= -86.4939 XXXY= -0.0209 XXXZ= -13.2472 YYYX= -0.0065 YYYZ= -0.0050 ZZZX= -2.6559 ZZZY= -0.0017 XXYY= -111.4944 XXZZ= -73.4744 YYZZ= -68.8226 XXYZ= -0.0014 YYXZ= -4.0272 ZZXY= -0.0005 N-N= 2.317520505989D+02 E-N=-1.001844929054D+03 KE= 2.312266371347D+02 Exact polarizability: 64.164 -0.003 70.945 -5.799 -0.002 49.762 Approx polarizability: 63.866 -0.003 69.198 -7.397 -0.003 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9518 -4.0767 0.0005 0.0005 0.0006 2.3141 Low frequencies --- 3.8385 209.4716 395.7879 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0357132 2.5558569 0.4525589 Diagonal vibrational hyperpolarizability: -0.0291257 -0.0079173 0.0005101 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9518 209.4715 395.7879 Red. masses -- 9.8825 2.2191 6.7641 Frc consts -- 3.8956 0.0574 0.6243 IR Inten -- 5.8429 1.5736 0.0000 Raman Activ -- 0.0000 0.0000 16.9394 Depolar (P) -- 0.6845 0.4634 0.3825 Depolar (U) -- 0.8127 0.6333 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1323 422.0211 497.0523 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0000 6.3557 0.0000 Raman Activ -- 17.2331 0.0001 3.8813 Depolar (P) -- 0.7500 0.7450 0.5428 Depolar (U) -- 0.8571 0.8538 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0279 574.7038 876.1546 Red. masses -- 1.5775 2.6375 1.6024 Frc consts -- 0.2591 0.5133 0.7247 IR Inten -- 1.2891 0.0000 171.1801 Raman Activ -- 0.0000 36.1849 0.0150 Depolar (P) -- 0.7423 0.7495 0.7192 Depolar (U) -- 0.8521 0.8568 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.31 0.00 0.17 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6083 905.1262 909.5682 Red. masses -- 1.3914 1.1815 1.1446 Frc consts -- 0.6300 0.5703 0.5579 IR Inten -- 0.2646 30.1810 0.0004 Raman Activ -- 9.7457 0.0000 0.7400 Depolar (P) -- 0.7224 0.7069 0.7500 Depolar (U) -- 0.8389 0.8283 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 11 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.29 0.02 0.15 0.42 -0.02 0.17 0.21 0.11 0.26 16 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0726 1087.2207 1097.1467 Red. masses -- 1.2972 1.9463 1.2731 Frc consts -- 0.7937 1.3555 0.9029 IR Inten -- 3.4966 0.0001 38.4867 Raman Activ -- 0.0000 36.3138 0.0000 Depolar (P) -- 0.2135 0.1282 0.1119 Depolar (U) -- 0.3519 0.2273 0.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.02 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3796 1135.3779 1137.1615 Red. masses -- 1.0525 1.7028 1.0261 Frc consts -- 0.7604 1.2933 0.7818 IR Inten -- 0.0000 4.2811 2.7732 Raman Activ -- 3.5550 0.0000 0.0000 Depolar (P) -- 0.7500 0.7066 0.5328 Depolar (U) -- 0.8571 0.8281 0.6952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8748 1221.8330 1247.2098 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0052 1.0299 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9550 12.5530 7.7183 Depolar (P) -- 0.6639 0.0858 0.7500 Depolar (U) -- 0.7980 0.1581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 6 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9930 1367.8396 1391.5599 Red. masses -- 1.3423 1.4595 1.8725 Frc consts -- 1.2696 1.6089 2.1363 IR Inten -- 6.1993 2.9356 0.0000 Raman Activ -- 0.0000 0.0000 23.8740 Depolar (P) -- 0.4469 0.1840 0.2105 Depolar (U) -- 0.6177 0.3108 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8829 1414.4136 1575.2399 Red. masses -- 1.3654 1.9621 1.4006 Frc consts -- 1.6036 2.3127 2.0477 IR Inten -- 0.0001 1.1733 4.9170 Raman Activ -- 26.1138 0.0028 0.0000 Depolar (P) -- 0.7500 0.7079 0.7330 Depolar (U) -- 0.8571 0.8290 0.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9521 1677.6966 1679.4461 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8902 2.3754 2.0328 IR Inten -- 0.0000 0.1975 11.5183 Raman Activ -- 18.3266 0.0007 0.0056 Depolar (P) -- 0.7500 0.7462 0.7464 Depolar (U) -- 0.8571 0.8546 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.31 3 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.31 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.33 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.33 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6881 1732.0326 3299.2567 Red. masses -- 1.2186 2.5177 1.0605 Frc consts -- 2.0281 4.4501 6.8011 IR Inten -- 0.0034 0.0000 18.8433 Raman Activ -- 18.7437 3.3498 0.2930 Depolar (P) -- 0.7470 0.7500 0.7208 Depolar (U) -- 0.8552 0.8571 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 -0.01 0.03 -0.01 2 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.35 -0.18 3 1 0.08 -0.33 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.28 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.10 0.30 -0.15 8 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.23 9 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.10 -0.29 -0.15 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.23 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.12 0.34 -0.18 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.28 34 35 36 A A A Frequencies -- 3299.7756 3304.0471 3306.1397 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8401 6.8077 IR Inten -- 0.1098 0.0130 42.1709 Raman Activ -- 48.4608 148.5077 0.0355 Depolar (P) -- 0.7500 0.2710 0.3711 Depolar (U) -- 0.8571 0.4264 0.5413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.10 -0.30 -0.16 -0.10 0.29 0.15 -0.11 0.30 0.16 3 1 -0.05 -0.01 0.30 0.04 0.01 -0.23 0.05 0.01 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.01 7 1 -0.12 -0.35 0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 11 1 0.06 0.01 -0.34 -0.04 -0.01 0.22 0.06 0.02 -0.34 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 0.10 0.29 -0.15 0.11 0.30 -0.16 0.11 0.31 -0.16 16 1 -0.05 0.01 0.30 -0.04 0.01 0.24 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.9316 3319.5279 3372.6288 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0506 7.0348 7.4699 IR Inten -- 26.6213 0.0068 6.2127 Raman Activ -- 0.0819 320.6106 0.0181 Depolar (P) -- 0.1288 0.1407 0.6943 Depolar (U) -- 0.2282 0.2467 0.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 3 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.37 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2525 3378.6217 3383.1344 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4894 7.5000 IR Inten -- 0.0076 0.0037 43.2743 Raman Activ -- 124.6021 93.1751 0.0265 Depolar (P) -- 0.6448 0.7498 0.6643 Depolar (U) -- 0.7841 0.8570 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.26 -0.13 3 1 -0.06 -0.03 0.36 0.05 0.03 -0.36 0.06 0.03 -0.36 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.09 -0.28 0.13 -0.10 -0.28 0.14 0.09 0.27 -0.13 8 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 0.09 -0.27 -0.13 11 1 0.06 0.03 -0.36 -0.05 -0.03 0.36 0.06 0.03 -0.37 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 15 1 0.09 0.27 -0.13 0.10 0.29 -0.14 0.09 0.27 -0.13 16 1 0.05 -0.03 -0.33 0.06 -0.03 -0.39 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11600 447.51576 730.26614 X 0.99990 -0.00020 -0.01382 Y 0.00020 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11861 Rotational constants (GHZ): 4.59086 4.03280 2.47135 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.1 (Joules/Mol) 95.77129 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.38 569.45 603.04 607.19 715.15 (Kelvin) 759.71 826.87 1260.59 1261.24 1302.27 1308.66 1466.22 1564.27 1578.55 1593.27 1633.55 1636.12 1675.99 1757.94 1794.45 1822.92 1968.01 2002.14 2031.38 2035.02 2266.42 2310.60 2413.83 2416.35 2418.13 2492.01 4746.89 4747.64 4753.78 4756.79 4772.32 4776.05 4852.45 4860.55 4861.08 4867.57 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.851 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815292D-57 -57.088687 -131.451559 Total V=0 0.129441D+14 13.112071 30.191659 Vib (Bot) 0.217402D-69 -69.662736 -160.404377 Vib (Bot) 1 0.948378D+00 -0.023018 -0.053002 Vib (Bot) 2 0.451717D+00 -0.345133 -0.794699 Vib (Bot) 3 0.419213D+00 -0.377565 -0.869376 Vib (Bot) 4 0.415424D+00 -0.381508 -0.878455 Vib (Bot) 5 0.331520D+00 -0.479491 -1.104068 Vib (Bot) 6 0.303436D+00 -0.517933 -1.192585 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322178 Vib (V=0) 0.345161D+01 0.538022 1.238842 Vib (V=0) 1 0.157211D+01 0.196483 0.452419 Vib (V=0) 2 0.117383D+01 0.069606 0.160273 Vib (V=0) 3 0.115249D+01 0.061636 0.141922 Vib (V=0) 4 0.115006D+01 0.060720 0.139814 Vib (V=0) 5 0.109992D+01 0.041362 0.095238 Vib (V=0) 6 0.108487D+01 0.035378 0.081460 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128307D+06 5.108252 11.762184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044956 0.000013766 -0.000018043 2 1 -0.000007015 0.000008556 0.000002865 3 1 0.000025579 -0.000003793 0.000018276 4 6 0.000016932 0.000029590 0.000022450 5 6 -0.000056618 -0.000019545 -0.000006133 6 1 -0.000007719 0.000005178 0.000000136 7 1 0.000007379 -0.000003385 -0.000003376 8 1 0.000004704 0.000007087 -0.000007644 9 6 0.000025069 0.000018317 -0.000001637 10 1 -0.000013823 -0.000000678 0.000006548 11 1 0.000005445 -0.000016024 0.000016525 12 6 0.000055538 0.000010411 0.000024884 13 6 -0.000021763 -0.000028092 -0.000026251 14 1 0.000009018 0.000004568 0.000003494 15 1 0.000001345 -0.000011356 -0.000010878 16 1 0.000000886 -0.000014599 -0.000021216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056618 RMS 0.000019261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046249 RMS 0.000011415 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06237 0.00599 0.00965 0.01193 0.01323 Eigenvalues --- 0.01573 0.01931 0.02570 0.02659 0.03265 Eigenvalues --- 0.03456 0.03675 0.04930 0.05374 0.06025 Eigenvalues --- 0.06325 0.06664 0.06822 0.07272 0.08296 Eigenvalues --- 0.08637 0.09163 0.09744 0.12591 0.13758 Eigenvalues --- 0.14176 0.16948 0.17202 0.29888 0.33973 Eigenvalues --- 0.36125 0.37541 0.38733 0.38943 0.39180 Eigenvalues --- 0.39196 0.39392 0.39672 0.39828 0.45613 Eigenvalues --- 0.51538 0.54447 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 A20 1 -0.55830 0.40197 -0.15228 -0.14882 -0.14410 R3 R16 R5 R15 D16 1 0.14405 0.14380 -0.14021 -0.13908 -0.13605 Angle between quadratic step and forces= 59.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028464 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R3 2.62528 0.00001 0.00000 0.00006 0.00006 2.62534 R4 3.81868 -0.00002 0.00000 -0.00062 -0.00062 3.81806 R5 2.62533 -0.00002 0.00000 0.00000 0.00000 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R8 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R9 3.81874 -0.00002 0.00000 -0.00068 -0.00068 3.81806 R10 4.52126 0.00000 0.00000 -0.00056 -0.00056 4.52070 R11 4.81124 -0.00001 0.00000 -0.00064 -0.00064 4.81060 R12 4.52115 -0.00001 0.00000 -0.00045 -0.00045 4.52070 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R15 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R16 2.62524 0.00005 0.00000 0.00009 0.00009 2.62534 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 A1 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A2 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A3 1.75536 -0.00002 0.00000 -0.00007 -0.00007 1.75528 A4 2.07501 -0.00002 0.00000 -0.00027 -0.00027 2.07474 A5 1.68272 0.00002 0.00000 0.00044 0.00044 1.68316 A6 1.77760 0.00001 0.00000 0.00002 0.00002 1.77762 A7 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A8 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A11 2.07487 -0.00002 0.00000 -0.00013 -0.00013 2.07474 A12 1.77745 0.00000 0.00000 0.00018 0.00018 1.77762 A13 1.57921 0.00001 0.00000 0.00033 0.00033 1.57954 A14 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 A15 1.75513 0.00001 0.00000 0.00015 0.00015 1.75528 A16 2.14079 0.00001 0.00000 0.00012 0.00012 2.14092 A17 1.75509 0.00000 0.00000 0.00019 0.00019 1.75528 A18 1.77761 -0.00001 0.00000 0.00001 0.00001 1.77762 A19 1.49295 0.00000 0.00000 0.00002 0.00002 1.49297 A20 2.14088 0.00001 0.00000 0.00004 0.00004 2.14092 A21 1.57942 -0.00001 0.00000 0.00012 0.00012 1.57954 A22 1.98665 -0.00001 0.00000 -0.00013 -0.00013 1.98651 A23 2.07716 0.00001 0.00000 -0.00008 -0.00008 2.07707 A24 2.07465 0.00001 0.00000 0.00010 0.00010 2.07474 A25 1.27441 0.00000 0.00000 0.00010 0.00010 1.27451 A26 2.10306 0.00002 0.00000 0.00008 0.00008 2.10314 A27 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A28 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A29 1.77787 -0.00003 0.00000 -0.00025 -0.00025 1.77762 A30 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A31 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A32 2.07704 0.00001 0.00000 0.00004 0.00004 2.07707 A33 2.07459 0.00002 0.00000 0.00015 0.00015 2.07474 A34 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -3.10261 -0.00001 0.00000 -0.00008 -0.00008 -3.10268 D2 -0.31514 0.00000 0.00000 -0.00043 -0.00043 -0.31556 D3 0.62471 0.00001 0.00000 0.00032 0.00032 0.62503 D4 -2.87100 0.00001 0.00000 -0.00003 -0.00003 -2.87103 D5 -1.19475 -0.00002 0.00000 -0.00013 -0.00013 -1.19487 D6 1.59272 -0.00002 0.00000 -0.00048 -0.00048 1.59224 D7 3.10406 0.00000 0.00000 0.00047 0.00047 3.10453 D8 -1.03403 0.00000 0.00000 0.00041 0.00041 -1.03362 D9 0.98633 -0.00001 0.00000 0.00031 0.00031 0.98664 D10 -1.15896 0.00001 0.00000 0.00056 0.00056 -1.15839 D11 0.98614 0.00001 0.00000 0.00051 0.00051 0.98664 D12 3.00649 0.00000 0.00000 0.00041 0.00041 3.00690 D13 0.95908 0.00000 0.00000 0.00042 0.00042 0.95950 D14 3.10417 0.00000 0.00000 0.00037 0.00037 3.10453 D15 -1.15866 -0.00001 0.00000 0.00027 0.00027 -1.15839 D16 3.10268 0.00001 0.00000 0.00001 0.00001 3.10268 D17 -0.62460 0.00000 0.00000 -0.00043 -0.00043 -0.62503 D18 1.19514 0.00000 0.00000 -0.00027 -0.00027 1.19487 D19 1.61614 0.00001 0.00000 -0.00010 -0.00010 1.61604 D20 0.31521 0.00001 0.00000 0.00036 0.00036 0.31556 D21 2.87111 -0.00001 0.00000 -0.00008 -0.00008 2.87103 D22 -1.59233 0.00000 0.00000 0.00009 0.00009 -1.59224 D23 -1.17133 0.00001 0.00000 0.00025 0.00025 -1.17108 D24 -3.10494 0.00001 0.00000 0.00041 0.00041 -3.10453 D25 -0.95989 0.00001 0.00000 0.00039 0.00039 -0.95950 D26 1.03325 0.00000 0.00000 0.00037 0.00037 1.03362 D27 -3.10488 0.00001 0.00000 0.00035 0.00035 -3.10453 D28 0.29993 -0.00001 0.00000 -0.00033 -0.00033 0.29960 D29 -1.45402 -0.00001 0.00000 -0.00028 -0.00028 -1.45430 D30 2.24450 -0.00001 0.00000 -0.00004 -0.00004 2.24446 D31 1.19493 0.00001 0.00000 -0.00005 -0.00005 1.19487 D32 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D33 1.61598 0.00001 0.00000 0.00006 0.00006 1.61604 D34 -1.17122 0.00000 0.00000 0.00014 0.00014 -1.17108 D35 3.10253 0.00001 0.00000 0.00016 0.00016 3.10268 D36 0.31533 0.00000 0.00000 0.00024 0.00024 0.31556 D37 -0.62492 0.00001 0.00000 -0.00011 -0.00011 -0.62503 D38 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D39 -1.19459 -0.00001 0.00000 -0.00029 -0.00029 -1.19487 D40 -3.10257 0.00000 0.00000 -0.00011 -0.00011 -3.10268 D41 0.62519 -0.00001 0.00000 -0.00016 -0.00016 0.62503 D42 1.59261 -0.00001 0.00000 -0.00037 -0.00037 1.59224 D43 -0.31537 0.00001 0.00000 -0.00019 -0.00019 -0.31556 D44 -2.87080 -0.00001 0.00000 -0.00024 -0.00024 -2.87103 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-7.171905D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0208 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R11 R(7,11) 2.546 -DE/DX = 0.0 ! ! R12 R(8,9) 2.3925 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0041 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5746 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8896 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4125 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8492 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5066 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.192 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1916 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0115 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8814 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8402 -DE/DX = 0.0 ! ! A13 A(4,5,11) 90.4819 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8207 -DE/DX = 0.0 ! ! A15 A(7,5,9) 100.5618 -DE/DX = 0.0 ! ! A16 A(8,5,11) 122.6585 -DE/DX = 0.0 ! ! A17 A(5,9,10) 100.5592 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8497 -DE/DX = 0.0 ! ! A19 A(8,9,10) 85.5398 -DE/DX = 0.0 ! ! A20 A(8,9,11) 122.6633 -DE/DX = 0.0 ! ! A21 A(8,9,12) 90.4939 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8264 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0125 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8686 -DE/DX = 0.0 ! ! A25 A(7,11,9) 73.0181 -DE/DX = 0.0 ! ! A26 A(9,12,13) 120.4963 -DE/DX = 0.0 ! ! A27 A(9,12,14) 118.1947 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1941 -DE/DX = 0.0 ! ! A29 A(1,13,12) 101.8647 -DE/DX = 0.0 ! ! A30 A(1,13,15) 100.5715 -DE/DX = 0.0 ! ! A31 A(1,13,16) 96.4268 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0055 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8654 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7662 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.056 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7934 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4964 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4539 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2563 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8498 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2455 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5124 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.4033 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5014 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2593 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.951 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8557 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3864 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7704 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.7871 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4765 -DE/DX = 0.0 ! ! D19 D(1,4,5,11) 92.598 -DE/DX = 0.0 ! ! D20 D(6,4,5,7) 18.0601 -DE/DX = 0.0 ! ! D21 D(6,4,5,8) 164.5026 -DE/DX = 0.0 ! ! D22 D(6,4,5,9) -91.2338 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) -67.1123 -DE/DX = 0.0 ! ! D24 D(4,5,9,10) -177.9002 -DE/DX = 0.0 ! ! D25 D(4,5,9,12) -54.9979 -DE/DX = 0.0 ! ! D26 D(7,5,9,10) 59.2009 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8967 -DE/DX = 0.0 ! ! D28 D(8,9,11,7) 17.1845 -DE/DX = 0.0 ! ! D29 D(10,9,11,7) -83.3091 -DE/DX = 0.0 ! ! D30 D(12,9,11,7) 128.6003 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4642 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2306 -DE/DX = 0.0 ! ! D33 D(8,9,12,13) 92.5887 -DE/DX = 0.0 ! ! D34 D(8,9,12,14) -67.1061 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 177.7617 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) 18.0669 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) -35.8052 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 164.5 -DE/DX = 0.0 ! ! D39 D(9,12,13,1) -68.4449 -DE/DX = 0.0 ! ! D40 D(9,12,13,15) -177.7643 -DE/DX = 0.0 ! ! D41 D(9,12,13,16) 35.8205 -DE/DX = 0.0 ! ! D42 D(14,12,13,1) 91.25 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) -18.0694 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) -164.4845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP62|Freq|RHF|3-21G|C6H10|DA1111|17-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,2.0092399947,-0.5724592102,-1.3606854081|H, 2.0755973417,-1.1345575551,-2.2757917947|H,2.2801220723,0.4616930725,- 1.4661592802|C,2.2667880961,-1.2142146079,-0.1557799429|C,2.1451393173 ,-0.5305477363,1.0474920379|H,2.2329655018,-2.289339155,-0.1351620897| H,2.3151411736,-1.060566681,1.9683237259|H,2.4240797373,0.5061221223,1 .0857324614|C,0.1493906975,-0.2321273355,1.1548959134|H,0.0829749229,0 .3294416967,2.0702980011|H,-0.1215574748,-1.2663228809,1.2596131571|C, -0.108266884,0.4100924549,-0.0497643513|C,0.013654924,-0.2732140749,-1 .2531585236|H,-0.0744634033,1.4852140878,-0.0700276147|H,-0.1563206271 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00000518,-0.00000014,-0.00000738,0.00000339,0.00000338,-0.00000470,-0. 00000709,0.00000764,-0.00002507,-0.00001832,0.00000164,0.00001382,0.00 000068,-0.00000655,-0.00000544,0.00001602,-0.00001653,-0.00005554,-0.0 0001041,-0.00002488,0.00002176,0.00002809,0.00002625,-0.00000902,-0.00 000457,-0.00000349,-0.00000135,0.00001136,0.00001088,-0.00000089,0.000 01460,0.00002122|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 19:51:25 2014.